4-[[4-(4-methylbenzoyl)pyrimidin-2-yl]amino]benzonitrile

C19H14N4O — CID 46852805

IUPAC4-[[4-(4-methylbenzoyl)pyrimidin-2-yl]amino]benzonitrile
SMILESCc1ccc(C(=O)c2ccnc(Nc3ccc(C#N)cc3)n2)cc1
InChIInChI=1S/C19H14N4O/c1-13-2-6-15(7-3-13)18(24)17-10-11-21-19(23-17)22-16-8-4-14(12-20)5-9-16/h2-11H,1H3,(H,21,22,23)
InChIKeyPRVMOPMXVUYGSQ-UHFFFAOYSA-N
MW314.35 g/mol
LogP3.63
Rot. Bonds4

About 4-[[4-(4-methylbenzoyl)pyrimidin-2-yl]amino]benzonitrile

4-[[4-(4-methylbenzoyl)pyrimidin-2-yl]amino]benzonitrile (PubChem CID 46852805) has the molecular formula C19H14N4O and a molecular weight of 314.35 g/mol. Its IUPAC name is 4-[[4-(4-methylbenzoyl)pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-(4-methylbenzoyl)pyrimidin-2-yl]amino]benzonitrile
PubChem CID46852805
Molecular FormulaC19H14N4O
Molecular Weight314.35 g/mol
Exact Mass314.12
IUPAC Name4-[[4-(4-methylbenzoyl)pyrimidin-2-yl]amino]benzonitrile
SMILESCc1ccc(C(=O)c2ccnc(Nc3ccc(C#N)cc3)n2)cc1
InChIInChI=1S/C19H14N4O/c1-13-2-6-15(7-3-13)18(24)17-10-11-21-19(23-17)22-16-8-4-14(12-20)5-9-16/h2-11H,1H3,(H,21,22,23)
InChIKeyPRVMOPMXVUYGSQ-UHFFFAOYSA-N
XLogP3.63
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[4-(4-methylbenzoyl)pyrimidin-2-yl]amino]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-cyanoanilino)-N-[2-(dimethylamino)ethyl]pyrimidine-4-carboxamide
CID 109301402
4-[(3S)-3-[2-(4-methylanilino)pyrimidin-4-yl]piperidine-1-carbonyl]benzonitrile
CID 95094460
N-(4-cyanophenyl)-2-(3,5-dichloroanilino)pyrimidine-4-carboxamide
CID 109318737
2-(4-cyanoanilino)-N-(3,4-difluorophenyl)pyrimidine-4-carboxamide
CID 109318827
2-(4-cyanoanilino)-N-(3,4-dimethoxyphenyl)pyrimidine-4-carboxamide
CID 109318102
2-anilino-N-(4-methylphenyl)pyrimidine-4-carboxamide
CID 109313398
4-[(4-formylpyrimidin-2-yl)amino]benzonitrile
CID 175239360
N-(4-fluorophenyl)-2-(4-methylanilino)pyrimidine-4-carboxamide
CID 109314014
N-(4-cyanophenyl)-2-(3,4-dimethoxyanilino)pyrimidine-4-carboxamide
CID 109318088
2-(4-cyanoanilino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide
CID 109318438
N-(4-cyanophenyl)-2-(3-methoxyanilino)pyrimidine-4-carboxamide
CID 109317646
2-(4-cyanoanilino)-N-[4-(4-fluorophenyl)-3-pyridinyl]pyrimidine-4-carboxamide
CID 134556469

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-methylbenzoyl)pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-(4-methylbenzoyl)pyrimidin-2-yl]amino]benzonitrile (CID 46852805) is 4-[[4-(4-methylbenzoyl)pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-(4-methylbenzoyl)pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-(4-methylbenzoyl)pyrimidin-2-yl]amino]benzonitrile is Cc1ccc(C(=O)c2ccnc(Nc3ccc(C#N)cc3)n2)cc1.
What is the InChIKey of 4-[[4-(4-methylbenzoyl)pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is PRVMOPMXVUYGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O/c1-13-2-6-15(7-3-13)18(24)17-10-11-21-19(23-17)22-16-8-4-14(12-20)5-9-16/h2-11H,1H3,(H,21,22,23).
What are the key properties of 4-[[4-(4-methylbenzoyl)pyrimidin-2-yl]amino]benzonitrile?
4-[[4-(4-methylbenzoyl)pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 314.35 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-methylbenzoyl)pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 46852805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).