N-(4-acetylphenyl)-2-(azepan-1-yl)pyrimidine-5-carboxamide

C19H22N4O2 — CID 109265010

IUPACN-(4-acetylphenyl)-2-(azepan-1-yl)pyrimidine-5-carboxamide
SMILESCC(=O)c1ccc(NC(=O)c2cnc(N3CCCCCC3)nc2)cc1
InChIInChI=1S/C19H22N4O2/c1-14(24)15-6-8-17(9-7-15)22-18(25)16-12-20-19(21-13-16)23-10-4-2-3-5-11-23/h6-9,12-13H,2-5,10-11H2,1H3,(H,22,25)
InChIKeyGOASVAAWLFBGCT-UHFFFAOYSA-N
MW338.41 g/mol
LogP3.31
Rot. Bonds4

About N-(4-acetylphenyl)-2-(azepan-1-yl)pyrimidine-5-carboxamide

N-(4-acetylphenyl)-2-(azepan-1-yl)pyrimidine-5-carboxamide (PubChem CID 109265010) has the molecular formula C19H22N4O2 and a molecular weight of 338.41 g/mol. Its IUPAC name is N-(4-acetylphenyl)-2-(azepan-1-yl)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-2-(azepan-1-yl)pyrimidine-5-carboxamide
PubChem CID109265010
Molecular FormulaC19H22N4O2
Molecular Weight338.41 g/mol
Exact Mass338.17
IUPAC NameN-(4-acetylphenyl)-2-(azepan-1-yl)pyrimidine-5-carboxamide
SMILESCC(=O)c1ccc(NC(=O)c2cnc(N3CCCCCC3)nc2)cc1
InChIInChI=1S/C19H22N4O2/c1-14(24)15-6-8-17(9-7-15)22-18(25)16-12-20-19(21-13-16)23-10-4-2-3-5-11-23/h6-9,12-13H,2-5,10-11H2,1H3,(H,22,25)
InChIKeyGOASVAAWLFBGCT-UHFFFAOYSA-N
XLogP3.31
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(azepan-1-yl)-N-(4-tert-butylphenyl)pyrimidine-5-carboxamide
CID 109264979
N-(4-methoxyphenyl)-2-piperidin-1-ylpyrimidine-5-carboxamide
CID 109250209
2-(azepan-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-5-carboxamide
CID 109265024
N-(3,4-dichlorophenyl)-2-piperidin-1-ylpyrimidine-5-carboxamide
CID 109250257
N-(3,4-dimethylphenyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxamide
CID 20959344
N-(4-acetamidophenyl)-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 109253945
4-methyl-N-(2-pyrrolidin-1-ylpyrimidin-5-yl)benzamide
CID 53014756
2-(azepan-1-yl)-N-(3,4-dimethoxyphenyl)pyrimidine-5-carboxamide
CID 109265005
N-[2-(azepan-1-yl)pyrimidin-5-yl]-6-chloropyridine-3-carboxamide
CID 53164742
N-(4-bromophenyl)-4-(2-piperidin-1-ylpyrimidin-5-yl)benzamide
CID 53108581
N-(4-phenylmethoxyphenyl)-2-piperidin-1-ylpyrimidine-5-carboxamide
CID 109250239
N-(4-chlorophenyl)-4-(2-pyrrolidin-1-ylpyrimidin-5-yl)benzamide
CID 53108537

Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-2-(azepan-1-yl)pyrimidine-5-carboxamide?
The IUPAC name of N-(4-acetylphenyl)-2-(azepan-1-yl)pyrimidine-5-carboxamide (CID 109265010) is N-(4-acetylphenyl)-2-(azepan-1-yl)pyrimidine-5-carboxamide.
What is the SMILES notation for N-(4-acetylphenyl)-2-(azepan-1-yl)pyrimidine-5-carboxamide?
The canonical SMILES for N-(4-acetylphenyl)-2-(azepan-1-yl)pyrimidine-5-carboxamide is CC(=O)c1ccc(NC(=O)c2cnc(N3CCCCCC3)nc2)cc1.
What is the InChIKey of N-(4-acetylphenyl)-2-(azepan-1-yl)pyrimidine-5-carboxamide?
The InChIKey is GOASVAAWLFBGCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2/c1-14(24)15-6-8-17(9-7-15)22-18(25)16-12-20-19(21-13-16)23-10-4-2-3-5-11-23/h6-9,12-13H,2-5,10-11H2,1H3,(H,22,25).
What are the key properties of N-(4-acetylphenyl)-2-(azepan-1-yl)pyrimidine-5-carboxamide?
N-(4-acetylphenyl)-2-(azepan-1-yl)pyrimidine-5-carboxamide has a molecular weight of 338.41 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-2-(azepan-1-yl)pyrimidine-5-carboxamide is sourced from PubChem (CID 109265010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).