6-(azepan-1-yl)-N-(4-cyanophenyl)pyrimidine-4-carboxamide

C18H19N5O — CID 109355588

IUPAC6-(azepan-1-yl)-N-(4-cyanophenyl)pyrimidine-4-carboxamide
SMILESN#Cc1ccc(NC(=O)c2cc(N3CCCCCC3)ncn2)cc1
InChIInChI=1S/C18H19N5O/c19-12-14-5-7-15(8-6-14)22-18(24)16-11-17(21-13-20-16)23-9-3-1-2-4-10-23/h5-8,11,13H,1-4,9-10H2,(H,22,24)
InChIKeyVDOAJFONXVJFSU-UHFFFAOYSA-N
MW321.38 g/mol
LogP2.98
Rot. Bonds3

About 6-(azepan-1-yl)-N-(4-cyanophenyl)pyrimidine-4-carboxamide

6-(azepan-1-yl)-N-(4-cyanophenyl)pyrimidine-4-carboxamide (PubChem CID 109355588) has the molecular formula C18H19N5O and a molecular weight of 321.38 g/mol. Its IUPAC name is 6-(azepan-1-yl)-N-(4-cyanophenyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-(azepan-1-yl)-N-(4-cyanophenyl)pyrimidine-4-carboxamide
PubChem CID109355588
Molecular FormulaC18H19N5O
Molecular Weight321.38 g/mol
Exact Mass321.16
IUPAC Name6-(azepan-1-yl)-N-(4-cyanophenyl)pyrimidine-4-carboxamide
SMILESN#Cc1ccc(NC(=O)c2cc(N3CCCCCC3)ncn2)cc1
InChIInChI=1S/C18H19N5O/c19-12-14-5-7-15(8-6-14)22-18(24)16-11-17(21-13-20-16)23-9-3-1-2-4-10-23/h5-8,11,13H,1-4,9-10H2,(H,22,24)
InChIKeyVDOAJFONXVJFSU-UHFFFAOYSA-N
XLogP2.98
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-cyanophenyl)-6-morpholin-4-ylpyrimidine-4-carboxamide
CID 109343519
N-(4-cyanophenyl)-6-(4-methylpiperidin-1-yl)pyrimidine-4-carboxamide
CID 109342313
N-(4-cyanophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide
CID 109350736
N-(4-cyanophenyl)-6-(4-piperidin-1-ylanilino)pyrimidine-4-carboxamide
CID 109359625
N-(4-cyanophenyl)-2-methyl-6-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 109362875
6-(azepan-1-yl)-N-(3,4-difluorophenyl)pyrimidine-4-carboxamide
CID 109355592
6-(azepan-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-4-carboxamide
CID 109355558
N-[4-(4-methylpiperazin-1-yl)phenyl]-6-piperidin-1-ylpyrimidine-4-carboxamide
CID 109341612
5-(azepan-1-yl)-N-(4-cyanophenyl)pyridine-2-carboxamide
CID 109196949
6-(4-methylpiperazin-1-yl)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide
CID 109345059
ethyl 4-[[6-(azepan-1-yl)pyrimidine-4-carbonyl]amino]benzoate
CID 109355569
N-(3-bromophenyl)-6-piperidin-1-ylpyrimidine-4-carboxamide
CID 91628640

Frequently Asked Questions

What is the IUPAC name of 6-(azepan-1-yl)-N-(4-cyanophenyl)pyrimidine-4-carboxamide?
The IUPAC name of 6-(azepan-1-yl)-N-(4-cyanophenyl)pyrimidine-4-carboxamide (CID 109355588) is 6-(azepan-1-yl)-N-(4-cyanophenyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 6-(azepan-1-yl)-N-(4-cyanophenyl)pyrimidine-4-carboxamide?
The canonical SMILES for 6-(azepan-1-yl)-N-(4-cyanophenyl)pyrimidine-4-carboxamide is N#Cc1ccc(NC(=O)c2cc(N3CCCCCC3)ncn2)cc1.
What is the InChIKey of 6-(azepan-1-yl)-N-(4-cyanophenyl)pyrimidine-4-carboxamide?
The InChIKey is VDOAJFONXVJFSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O/c19-12-14-5-7-15(8-6-14)22-18(24)16-11-17(21-13-20-16)23-9-3-1-2-4-10-23/h5-8,11,13H,1-4,9-10H2,(H,22,24).
What are the key properties of 6-(azepan-1-yl)-N-(4-cyanophenyl)pyrimidine-4-carboxamide?
6-(azepan-1-yl)-N-(4-cyanophenyl)pyrimidine-4-carboxamide has a molecular weight of 321.38 g/mol, XLogP of 2.98, 3 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-(4-cyanophenyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 109355588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).