2-(1H-benzimidazol-2-ylmethylamino)-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile

C19H14N6O — CID 137206090

IUPAC2-(1H-benzimidazol-2-ylmethylamino)-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc(NCc2nc3ccccc3[nH]2)[nH]c1=O
InChIInChI=1S/C19H14N6O/c20-10-13-17(12-6-2-1-3-7-12)24-19(25-18(13)26)21-11-16-22-14-8-4-5-9-15(14)23-16/h1-9H,11H2,(H,22,23)(H2,21,24,25,26)
InChIKeyJVFGKJZYRIHMJN-UHFFFAOYSA-N
MW342.36 g/mol
LogP2.80
Rot. Bonds4

About 2-(1H-benzimidazol-2-ylmethylamino)-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile

2-(1H-benzimidazol-2-ylmethylamino)-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (PubChem CID 137206090) has the molecular formula C19H14N6O and a molecular weight of 342.36 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylmethylamino)-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylmethylamino)-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
PubChem CID137206090
Molecular FormulaC19H14N6O
Molecular Weight342.36 g/mol
Exact Mass342.12
IUPAC Name2-(1H-benzimidazol-2-ylmethylamino)-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc(NCc2nc3ccccc3[nH]2)[nH]c1=O
InChIInChI=1S/C19H14N6O/c20-10-13-17(12-6-2-1-3-7-12)24-19(25-18(13)26)21-11-16-22-14-8-4-5-9-15(14)23-16/h1-9H,11H2,(H,22,23)(H2,21,24,25,26)
InChIKeyJVFGKJZYRIHMJN-UHFFFAOYSA-N
XLogP2.80
TPSA110.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}

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Related Compounds

2-(1H-benzimidazol-2-ylmethylamino)-4-(furan-2-yl)-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 137206092
2-[2-[(1-bromonaphthalen-2-yl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572225
2-(4-methoxyanilino)-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 135422401
2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-chloro-6-phenylpyrimidine-5-carbonitrile
CID 46703322
2-[2-(1H-indol-4-ylmethylidene)hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168572558
2-[2-[(4-chloro-2,3-difluorophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168573667
2-[2-[(3,6-dichloro-2-fluorophenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571550
2-[2-[(4-fluoro-3,5-dimethylphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168573097
2-[4-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]butylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 137258597
2-[2-[(4-chloro-2-methylsulfonylphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571996
2-[2-[(4-bromo-3-fluoro-2-methoxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168571732
2-[2-[(3-tert-butyl-2-hydroxyphenyl)methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 168570755

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylmethylamino)-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-(1H-benzimidazol-2-ylmethylamino)-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (CID 137206090) is 2-(1H-benzimidazol-2-ylmethylamino)-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylmethylamino)-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-(1H-benzimidazol-2-ylmethylamino)-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is N#Cc1c(-c2ccccc2)nc(NCc2nc3ccccc3[nH]2)[nH]c1=O.
What is the InChIKey of 2-(1H-benzimidazol-2-ylmethylamino)-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The InChIKey is JVFGKJZYRIHMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N6O/c20-10-13-17(12-6-2-1-3-7-12)24-19(25-18(13)26)21-11-16-22-14-8-4-5-9-15(14)23-16/h1-9H,11H2,(H,22,23)(H2,21,24,25,26).
What are the key properties of 2-(1H-benzimidazol-2-ylmethylamino)-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
2-(1H-benzimidazol-2-ylmethylamino)-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile has a molecular weight of 342.36 g/mol, XLogP of 2.80, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-ylmethylamino)-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 137206090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).