ContaminantDB: RUM

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:25:35 UTC

Update Date

2016-11-09 01:09:55 UTC

Accession Number

CHEM007434

Identification

Common Name

RUM

Class

Small Molecule

Description

Contaminant Sources

EAFUS Chemicals

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Not Available

Chemical Formula

C₁₇H₁₈BrN₅O

Average Molecular Mass

388.262 g/mol

Monoisotopic Mass

387.069 g/mol

CAS Registry Number

977089-45-4

IUPAC Name

2-({2-[(3R)-3-aminopiperidin-1-yl]-5-bromo-6-oxo-1,6-dihydropyrimidin-1-yl}methyl)benzonitrile

Traditional Name

2-({2-[(3R)-3-aminopiperidin-1-yl]-5-bromo-6-oxopyrimidin-1-yl}methyl)benzonitrile

SMILES

[H][C@@]1(N)CCCN(C1)C1=NC=C(Br)C(=O)N1CC1=CC=CC=C1C#N

InChI Identifier

InChI=1S/C17H18BrN5O/c18-15-9-21-17(22-7-3-6-14(20)11-22)23(16(15)24)10-13-5-2-1-4-12(13)8-19/h1-2,4-5,9,14H,3,6-7,10-11,20H2/t14-/m1/s1

InChI Key

GGCILSXUAHLDMF-CQSZACIVSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzonitriles. These are organic compounds containing a benzene bearing a nitrile substituent.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzonitriles

Direct Parent

Benzonitriles

Alternative Parents

Substituents

Benzonitrile
Dialkylarylamine
3-aminopiperidine
Aminopyrimidine
Halopyrimidine
Pyrimidone
Aryl bromide
Pyrimidine
Aryl halide
Piperidine
Hydropyrimidine
Heteroaromatic compound
Lactam
Azacycle
Organoheterocyclic compound
Carbonitrile
Nitrile
Organopnictogen compound
Organohalogen compound
Organobromide
Primary aliphatic amine
Organonitrogen compound
Organooxygen compound
Amine
Organic nitrogen compound
Primary amine
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
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	0.12 g/L	ALOGPS
logP	1.47	ALOGPS
logP	2.05	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Basic)	8.31	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	85.72 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	96.22 m³·mol⁻¹	ChemAxon
Polarizability	35.95 Å³	ChemAxon
Number of Rings	3	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	splash10-00dr-1009000000-ee7aa0cda706f5db9cbf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0149000000-7bec587d2c94b7257260	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-9200000000-5de4cc35509e7d5daef7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0019000000-662b9c69bf34a4b4c597	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0494000000-68e8a3db78c69a0d158f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0f6x-7890000000-28d164a5a48aadda6c6a	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

RUM

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

11246214

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

RUM (CHEM007434)

Structure for CHEM007434: RUM