ContaminantDB: 2-(2-aminopropan-2-yl)-4-[(4-fluorobenzyl)carbamoyl]-1-methyl-6-oxo-1,6-dihydropyrimidin-5-yl 2,2-dimethylpropanoate

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

Record Information

Version

1.0

Creation Date

2016-06-03 12:21:57 UTC

Update Date

2016-11-09 01:23:09 UTC

Accession Number

CHEM044548

Identification

Common Name

2-(2-aminopropan-2-yl)-4-[(4-fluorobenzyl)carbamoyl]-1-methyl-6-oxo-1,6-dihydropyrimidin-5-yl 2,2-dimethylpropanoate

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
2-(2-Aminopropan-2-yl)-5-[(2,2-dimethylpropanoyl)oxy]-N-[(4-fluorophenyl)methyl]-1-methyl-6-oxo-1,6-dihydropyrimidine-4-carboximidate	Generator

Chemical Formula

C₂₁H₂₇FN₄O₄

Average Molecular Mass

418.469 g/mol

Monoisotopic Mass

418.202 g/mol

CAS Registry Number

1172131-64-4

IUPAC Name

2-(2-aminopropan-2-yl)-5-[(2,2-dimethylpropanoyl)oxy]-N-[(4-fluorophenyl)methyl]-1-methyl-6-oxo-1,6-dihydropyrimidine-4-carboximidic acid

Traditional Name

2-(2-aminopropan-2-yl)-5-[(2,2-dimethylpropanoyl)oxy]-N-[(4-fluorophenyl)methyl]-1-methyl-6-oxopyrimidine-4-carboximidic acid

SMILES

CN1C(=O)C(OC(=O)C(C)(C)C)=C(N=C1C(C)(C)N)C(O)=NCC1=CC=C(F)C=C1

InChI Identifier

InChI=1S/C21H27FN4O4/c1-20(2,3)19(29)30-15-14(25-18(21(4,5)23)26(6)17(15)28)16(27)24-11-12-7-9-13(22)10-8-12/h7-10H,11,23H2,1-6H3,(H,24,27)

InChI Key

SFLZVGAVNFPWRR-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as pyrimidinecarboxylic acids and derivatives. Pyrimidinecarboxylic acids and derivatives are compounds containing a pyrimidine ring which bears a carboxylic acid group (or a derivative thereof).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazines

Sub Class

Pyrimidines and pyrimidine derivatives

Direct Parent

Pyrimidinecarboxylic acids and derivatives

Alternative Parents

Substituents

Pyrimidine-6-carboxylic acid or derivatives
2-heteroaryl carboxamide
Halobenzene
Fluorobenzene
Pyrimidone
Aralkylamine
Hydropyrimidine
Benzenoid
Monocyclic benzene moiety
Aryl halide
Aryl fluoride
Heteroaromatic compound
Carboxylic acid ester
Secondary carboxylic acid amide
Lactam
Amino acid or derivatives
Carboxamide group
Carboxylic acid derivative
Azacycle
Monocarboxylic acid or derivatives
Organofluoride
Organonitrogen compound
Organooxygen compound
Primary amine
Organic nitrogen compound
Amine
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Organic oxygen compound
Primary aliphatic amine
Organohalogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	0.0069 g/L	ALOGPS
logP	2.64	ALOGPS
logP	0.72	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	3.68	ChemAxon
pKa (Strongest Basic)	8.3	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	117.58 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	111.01 m³·mol⁻¹	ChemAxon
Polarizability	43.44 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0600-3900500000-2555f4e320fd184617ef	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-2900000000-1d8915cfc8469f9cfb0e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ab9-9800000000-36951fd90ede7c22f09c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0975800000-b5636ac935f5148f0730	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0gi1-1982200000-811ee527ed3df14f63d6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udi-2910000000-108dfb827c66c41ff343	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

44136688

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

2-(2-aminopropan-2-yl)-4-[(4-fluorobenzyl)carbamoyl]-1-methyl-6-oxo-1,6-dihydropyrimidin-5-yl 2,2-dimethylpropanoate (CHEM044548)

Structure for CHEM044548: 2-(2-aminopropan-2-yl)-4-[(4-fluorobenzyl)carbamoyl]-1-methyl-6-oxo-1,6-dihydropyrimidin-5-yl 2,2-dimethylpropanoate