6-(azepan-1-yl)-N-(3-cyanophenyl)-2-phenylpyrimidine-4-carboxamide

C24H23N5O — CID 112854430

IUPAC6-(azepan-1-yl)-N-(3-cyanophenyl)-2-phenylpyrimidine-4-carboxamide
SMILESN#Cc1cccc(NC(=O)c2cc(N3CCCCCC3)nc(-c3ccccc3)n2)c1
InChIInChI=1S/C24H23N5O/c25-17-18-9-8-12-20(15-18)26-24(30)21-16-22(29-13-6-1-2-7-14-29)28-23(27-21)19-10-4-3-5-11-19/h3-5,8-12,15-16H,1-2,6-7,13-14H2,(H,26,30)
InChIKeyUTXCABYPKLZXKR-UHFFFAOYSA-N
MW397.48 g/mol
LogP4.65
Rot. Bonds4

About 6-(azepan-1-yl)-N-(3-cyanophenyl)-2-phenylpyrimidine-4-carboxamide

6-(azepan-1-yl)-N-(3-cyanophenyl)-2-phenylpyrimidine-4-carboxamide (PubChem CID 112854430) has the molecular formula C24H23N5O and a molecular weight of 397.48 g/mol. Its IUPAC name is 6-(azepan-1-yl)-N-(3-cyanophenyl)-2-phenylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-(azepan-1-yl)-N-(3-cyanophenyl)-2-phenylpyrimidine-4-carboxamide
PubChem CID112854430
Molecular FormulaC24H23N5O
Molecular Weight397.48 g/mol
Exact Mass397.19
IUPAC Name6-(azepan-1-yl)-N-(3-cyanophenyl)-2-phenylpyrimidine-4-carboxamide
SMILESN#Cc1cccc(NC(=O)c2cc(N3CCCCCC3)nc(-c3ccccc3)n2)c1
InChIInChI=1S/C24H23N5O/c25-17-18-9-8-12-20(15-18)26-24(30)21-16-22(29-13-6-1-2-7-14-29)28-23(27-21)19-10-4-3-5-11-19/h3-5,8-12,15-16H,1-2,6-7,13-14H2,(H,26,30)
InChIKeyUTXCABYPKLZXKR-UHFFFAOYSA-N
XLogP4.65
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-cyanophenyl)-2-phenyl-6-piperidin-1-ylpyrimidine-4-carboxamide
CID 112852927
N-(3-acetylphenyl)-2-phenyl-6-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 112852692
3-[(2-phenyl-6-piperidin-1-ylpyrimidin-4-yl)amino]benzonitrile
CID 112880150
5-(azepan-1-yl)-N-(3-cyanophenyl)pyrazine-2-carboxamide
CID 109289409
N-(3-cyanophenyl)-6-methyl-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 109321717
N-(2-methylphenyl)-2-phenyl-6-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 112852671
6-(4-methylpiperidin-1-yl)-N,2-diphenylpyrimidine-4-carboxamide
CID 112853043
3-[[6-(4-acetylpiperazin-1-yl)-2-phenylpyrimidin-4-yl]amino]benzonitrile
CID 112881144
3-[[2-phenyl-6-(piperidine-1-carbonyl)pyrimidin-4-yl]amino]benzonitrile
CID 112852979
3-cyano-N-(3-piperidin-1-ylphenyl)benzamide
CID 110362112
N-(3-cyanophenyl)-6-(2-methoxyethylamino)-2-phenylpyrimidine-4-carboxamide
CID 112853183
N-(4-cyanophenyl)-2-methyl-6-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 109362875

Frequently Asked Questions

What is the IUPAC name of 6-(azepan-1-yl)-N-(3-cyanophenyl)-2-phenylpyrimidine-4-carboxamide?
The IUPAC name of 6-(azepan-1-yl)-N-(3-cyanophenyl)-2-phenylpyrimidine-4-carboxamide (CID 112854430) is 6-(azepan-1-yl)-N-(3-cyanophenyl)-2-phenylpyrimidine-4-carboxamide.
What is the SMILES notation for 6-(azepan-1-yl)-N-(3-cyanophenyl)-2-phenylpyrimidine-4-carboxamide?
The canonical SMILES for 6-(azepan-1-yl)-N-(3-cyanophenyl)-2-phenylpyrimidine-4-carboxamide is N#Cc1cccc(NC(=O)c2cc(N3CCCCCC3)nc(-c3ccccc3)n2)c1.
What is the InChIKey of 6-(azepan-1-yl)-N-(3-cyanophenyl)-2-phenylpyrimidine-4-carboxamide?
The InChIKey is UTXCABYPKLZXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O/c25-17-18-9-8-12-20(15-18)26-24(30)21-16-22(29-13-6-1-2-7-14-29)28-23(27-21)19-10-4-3-5-11-19/h3-5,8-12,15-16H,1-2,6-7,13-14H2,(H,26,30).
What are the key properties of 6-(azepan-1-yl)-N-(3-cyanophenyl)-2-phenylpyrimidine-4-carboxamide?
6-(azepan-1-yl)-N-(3-cyanophenyl)-2-phenylpyrimidine-4-carboxamide has a molecular weight of 397.48 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azepan-1-yl)-N-(3-cyanophenyl)-2-phenylpyrimidine-4-carboxamide is sourced from PubChem (CID 112854430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).