6-(azepan-1-yl)-N-butyl-N,2-dimethylpyrimidine-4-carboxamide

C17H28N4O — CID 112847027

IUPAC6-(azepan-1-yl)-N-butyl-N,2-dimethylpyrimidine-4-carboxamide
SMILESCCCCN(C)C(=O)c1cc(N2CCCCCC2)nc(C)n1
InChIInChI=1S/C17H28N4O/c1-4-5-10-20(3)17(22)15-13-16(19-14(2)18-15)21-11-8-6-7-9-12-21/h13H,4-12H2,1-3H3
InChIKeyRFKYYWHWQOTIRW-UHFFFAOYSA-N
MW304.44 g/mol
LogP3.04
Rot. Bonds5

About 6-(azepan-1-yl)-N-butyl-N,2-dimethylpyrimidine-4-carboxamide

6-(azepan-1-yl)-N-butyl-N,2-dimethylpyrimidine-4-carboxamide (PubChem CID 112847027) has the molecular formula C17H28N4O and a molecular weight of 304.44 g/mol. Its IUPAC name is 6-(azepan-1-yl)-N-butyl-N,2-dimethylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-(azepan-1-yl)-N-butyl-N,2-dimethylpyrimidine-4-carboxamide
PubChem CID112847027
Molecular FormulaC17H28N4O
Molecular Weight304.44 g/mol
Exact Mass304.23
IUPAC Name6-(azepan-1-yl)-N-butyl-N,2-dimethylpyrimidine-4-carboxamide
SMILESCCCCN(C)C(=O)c1cc(N2CCCCCC2)nc(C)n1
InChIInChI=1S/C17H28N4O/c1-4-5-10-20(3)17(22)15-13-16(19-14(2)18-15)21-11-8-6-7-9-12-21/h13H,4-12H2,1-3H3
InChIKeyRFKYYWHWQOTIRW-UHFFFAOYSA-N
XLogP3.04
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-6-piperidin-1-yl-N,N-dipropylpyrimidine-4-carboxamide
CID 109363505
N-butyl-N,2-dimethyl-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine-4-carboxamide
CID 109373195
2-methyl-N-pentyl-6-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 109362764
6-(azepan-1-yl)-N,2-dimethyl-N-phenylpyrimidine-4-carboxamide
CID 112847677
N-butyl-N,2-dimethyl-6-(pentylamino)pyrimidine-4-carboxamide
CID 112846701
[6-(azepan-1-yl)-2-methylpyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109363677
N-butyl-N-methyl-5-pyrrolidin-1-ylpyridine-2-carboxamide
CID 109182041
6-(azepan-1-yl)-N-butan-2-yl-2-methylpyrimidine-4-carboxamide
CID 109362582
6-(benzylamino)-N-butyl-N,2-dimethylpyrimidine-4-carboxamide
CID 109368269
N-butyl-6-(4-fluoroanilino)-N,2-dimethylpyrimidine-4-carboxamide
CID 112847053
N-butyl-N,2-dimethyl-6-(3-methylanilino)pyrimidine-4-carboxamide
CID 112847031
N-butyl-6-(4-tert-butylanilino)-N,2-dimethylpyrimidine-4-carboxamide
CID 112847051

Frequently Asked Questions

What is the IUPAC name of 6-(azepan-1-yl)-N-butyl-N,2-dimethylpyrimidine-4-carboxamide?
The IUPAC name of 6-(azepan-1-yl)-N-butyl-N,2-dimethylpyrimidine-4-carboxamide (CID 112847027) is 6-(azepan-1-yl)-N-butyl-N,2-dimethylpyrimidine-4-carboxamide.
What is the SMILES notation for 6-(azepan-1-yl)-N-butyl-N,2-dimethylpyrimidine-4-carboxamide?
The canonical SMILES for 6-(azepan-1-yl)-N-butyl-N,2-dimethylpyrimidine-4-carboxamide is CCCCN(C)C(=O)c1cc(N2CCCCCC2)nc(C)n1.
What is the InChIKey of 6-(azepan-1-yl)-N-butyl-N,2-dimethylpyrimidine-4-carboxamide?
The InChIKey is RFKYYWHWQOTIRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O/c1-4-5-10-20(3)17(22)15-13-16(19-14(2)18-15)21-11-8-6-7-9-12-21/h13H,4-12H2,1-3H3.
What are the key properties of 6-(azepan-1-yl)-N-butyl-N,2-dimethylpyrimidine-4-carboxamide?
6-(azepan-1-yl)-N-butyl-N,2-dimethylpyrimidine-4-carboxamide has a molecular weight of 304.44 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azepan-1-yl)-N-butyl-N,2-dimethylpyrimidine-4-carboxamide is sourced from PubChem (CID 112847027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).