2-(azepan-1-yl)-N-(2-methylphenyl)pyrimidine-5-carboxamide

C18H22N4O — CID 109264957

IUPAC2-(azepan-1-yl)-N-(2-methylphenyl)pyrimidine-5-carboxamide
SMILESCc1ccccc1NC(=O)c1cnc(N2CCCCCC2)nc1
InChIInChI=1S/C18H22N4O/c1-14-8-4-5-9-16(14)21-17(23)15-12-19-18(20-13-15)22-10-6-2-3-7-11-22/h4-5,8-9,12-13H,2-3,6-7,10-11H2,1H3,(H,21,23)
InChIKeyLFLDNEDGYBLFTQ-UHFFFAOYSA-N
MW310.40 g/mol
LogP3.42
Rot. Bonds3

About 2-(azepan-1-yl)-N-(2-methylphenyl)pyrimidine-5-carboxamide

2-(azepan-1-yl)-N-(2-methylphenyl)pyrimidine-5-carboxamide (PubChem CID 109264957) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is 2-(azepan-1-yl)-N-(2-methylphenyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(azepan-1-yl)-N-(2-methylphenyl)pyrimidine-5-carboxamide
PubChem CID109264957
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC Name2-(azepan-1-yl)-N-(2-methylphenyl)pyrimidine-5-carboxamide
SMILESCc1ccccc1NC(=O)c1cnc(N2CCCCCC2)nc1
InChIInChI=1S/C18H22N4O/c1-14-8-4-5-9-16(14)21-17(23)15-12-19-18(20-13-15)22-10-6-2-3-7-11-22/h4-5,8-9,12-13H,2-3,6-7,10-11H2,1H3,(H,21,23)
InChIKeyLFLDNEDGYBLFTQ-UHFFFAOYSA-N
XLogP3.42
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-formylpiperazin-1-yl)-N-(2-methylphenyl)pyrimidine-5-carboxamide
CID 109254513
ethyl 2-[(2-piperidin-1-ylpyrimidine-5-carbonyl)amino]benzoate
CID 109250266
N-(2-propan-2-yloxyphenyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxamide
CID 109249470
N-[2,6-di(propan-2-yl)phenyl]-2-piperidin-1-ylpyrimidine-5-carboxamide
CID 109250248
N-(2-chlorophenyl)-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 109253915
2-(2-methylanilino)-N-(4-piperidin-1-ylphenyl)pyrimidine-5-carboxamide
CID 109265440
2-methyl-N-(2-piperidin-1-ylpyrimidin-5-yl)benzamide
CID 53014761
N-(3,4-dimethylphenyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxamide
CID 20959344
N-(2-bromo-4-methylphenyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxamide
CID 109249495
N-[2,6-di(propan-2-yl)phenyl]-2-pyrrolidin-1-ylpyrimidine-5-carboxamide
CID 109249498
N-(2,4-dimethylphenyl)-3-(2-piperidin-1-ylpyrimidin-5-yl)benzamide
CID 53108798
N-(4-acetylphenyl)-2-(azepan-1-yl)pyrimidine-5-carboxamide
CID 109265010

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-N-(2-methylphenyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-(azepan-1-yl)-N-(2-methylphenyl)pyrimidine-5-carboxamide (CID 109264957) is 2-(azepan-1-yl)-N-(2-methylphenyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(azepan-1-yl)-N-(2-methylphenyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-(azepan-1-yl)-N-(2-methylphenyl)pyrimidine-5-carboxamide is Cc1ccccc1NC(=O)c1cnc(N2CCCCCC2)nc1.
What is the InChIKey of 2-(azepan-1-yl)-N-(2-methylphenyl)pyrimidine-5-carboxamide?
The InChIKey is LFLDNEDGYBLFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O/c1-14-8-4-5-9-16(14)21-17(23)15-12-19-18(20-13-15)22-10-6-2-3-7-11-22/h4-5,8-9,12-13H,2-3,6-7,10-11H2,1H3,(H,21,23).
What are the key properties of 2-(azepan-1-yl)-N-(2-methylphenyl)pyrimidine-5-carboxamide?
2-(azepan-1-yl)-N-(2-methylphenyl)pyrimidine-5-carboxamide has a molecular weight of 310.40 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-N-(2-methylphenyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 109264957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).