ContaminantDB: 1-amino-4-(2-(5-chloro-6-fluoro-pyrimidin-4-ylamino-methyl)-4-methyl-6-sulfo-phenylamino)-9,10-dioxo-9,10-dihydro-anthracene-2-sulfonic acid

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-06-03 12:39:45 UTC

Update Date

2026-03-26 20:36:48 UTC

Accession Number

CHEM044890

Identification

Common Name

1-amino-4-(2-(5-chloro-6-fluoro-pyrimidin-4-ylamino-methyl)-4-methyl-6-sulfo-phenylamino)-9,10-dioxo-9,10-dihydro-anthracene-2-sulfonic acid

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
1-Amino-4-[(2-{[(5-chloro-6-fluoro-3,4-dihydropyrimidin-4-ylidene)amino]methyl}-4-methyl-6-sulfophenyl)amino]-9,10-dioxo-9,10-dihydroanthracene-2-sulfonate	Generator
1-Amino-4-[(2-{[(5-chloro-6-fluoro-3,4-dihydropyrimidin-4-ylidene)amino]methyl}-4-methyl-6-sulphophenyl)amino]-9,10-dioxo-9,10-dihydroanthracene-2-sulphonate	Generator
1-Amino-4-[(2-{[(5-chloro-6-fluoro-3,4-dihydropyrimidin-4-ylidene)amino]methyl}-4-methyl-6-sulphophenyl)amino]-9,10-dioxo-9,10-dihydroanthracene-2-sulphonic acid	Generator

Chemical Formula

C₂₆H₁₉ClFN₅O₈S₂

Average Molecular Mass

648.030 g/mol

Monoisotopic Mass

647.035 g/mol

CAS Registry Number

Not Available

IUPAC Name

1-amino-4-[(2-{[(5-chloro-6-fluoro-3,4-dihydropyrimidin-4-ylidene)amino]methyl}-4-methyl-6-sulfophenyl)amino]-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid

Traditional Name

1-amino-4-[(2-{[(5-chloro-6-fluoro-3H-pyrimidin-4-ylidene)amino]methyl}-4-methyl-6-sulfophenyl)amino]-9,10-dioxoanthracene-2-sulfonic acid

SMILES

CC1=CC(CN=C2NC=NC(F)=C2Cl)=C(NC2=CC(=C(N)C3=C2C(=O)C2=CC=CC=C2C3=O)S(O)(=O)=O)C(=C1)S(O)(=O)=O

InChI Identifier

InChI=1S/C26H19ClFN5O8S2/c1-11-6-12(9-30-26-20(27)25(28)31-10-32-26)22(17(7-11)43(39,40)41)33-15-8-16(42(36,37)38)21(29)19-18(15)23(34)13-4-2-3-5-14(13)24(19)35/h2-8,10,33H,9,29H2,1H3,(H,30,31,32)(H,36,37,38)(H,39,40,41)

InChI Key

XFDFWLMDUMISEF-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

9,10-anthraquinone
Anthraquinone
Benzenesulfonate
Benzenesulfonyl group
Arylsulfonic acid or derivatives
1-sulfo,2-unsubstituted aromatic compound
Benzylamine
Aminotoluene
Aniline or substituted anilines
Aryl ketone
Aminopyrimidine
Halopyrimidine
Secondary aliphatic/aromatic amine
Toluene
Aryl chloride
Aryl fluoride
Pyrimidine
Monocyclic benzene moiety
Aryl halide
Imidolactam
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
Heteroaromatic compound
Vinylogous amide
Ketone
Azacycle
Organoheterocyclic compound
Secondary amine
Organohalogen compound
Organooxygen compound
Organosulfur compound
Primary amine
Organic oxygen compound
Organic nitrogen compound
Amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organochloride
Organofluoride
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0071 g/L	ALOGPS
logP	0.98	ALOGPS
logP	1.01	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	-2.9	ChemAxon
pKa (Strongest Basic)	-0.45	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	217.68 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	166 m³·mol⁻¹	ChemAxon
Polarizability	58.08 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001j-0000049000-b7af711806f5e176f976	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0gba-0102691000-26d3a6d570ab40107b16	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0gca-1022920000-1d027afe1905af4582d9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0300039000-dd8b00ec52f34aab8817	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000b-2200594000-215dd705fadcf12f40a3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014r-7903452000-db37ff0965402bf7dc39	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

44151047

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

1-amino-4-(2-(5-chloro-6-fluoro-pyrimidin-4-ylamino-methyl)-4-methyl-6-sulfo-phenylamino)-9,10-dioxo-9,10-dihydro-anthracene-2-sulfonic acid (CHEM044890)

Structure for CHEM044890: 1-amino-4-(2-(5-chloro-6-fluoro-pyrimidin-4-ylamino-methyl)-4-methyl-6-sulfo-phenylamino)-9,10-dioxo-9,10-dihydro-anthracene-2-sulfonic acid