2-(azepan-1-yl)-N-[2-(3-chlorophenyl)ethyl]-6-methylpyrimidine-4-carboxamide

C20H25ClN4O — CID 109334319

IUPAC2-(azepan-1-yl)-N-[2-(3-chlorophenyl)ethyl]-6-methylpyrimidine-4-carboxamide
SMILESCc1cc(C(=O)NCCc2cccc(Cl)c2)nc(N2CCCCCC2)n1
InChIInChI=1S/C20H25ClN4O/c1-15-13-18(24-20(23-15)25-11-4-2-3-5-12-25)19(26)22-10-9-16-7-6-8-17(21)14-16/h6-8,13-14H,2-5,9-12H2,1H3,(H,22,26)
InChIKeyLBYYOXIGNZPHTQ-UHFFFAOYSA-N
MW372.90 g/mol
LogP3.79
Rot. Bonds5

About 2-(azepan-1-yl)-N-[2-(3-chlorophenyl)ethyl]-6-methylpyrimidine-4-carboxamide

2-(azepan-1-yl)-N-[2-(3-chlorophenyl)ethyl]-6-methylpyrimidine-4-carboxamide (PubChem CID 109334319) has the molecular formula C20H25ClN4O and a molecular weight of 372.90 g/mol. Its IUPAC name is 2-(azepan-1-yl)-N-[2-(3-chlorophenyl)ethyl]-6-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(azepan-1-yl)-N-[2-(3-chlorophenyl)ethyl]-6-methylpyrimidine-4-carboxamide
PubChem CID109334319
Molecular FormulaC20H25ClN4O
Molecular Weight372.90 g/mol
Exact Mass372.17
IUPAC Name2-(azepan-1-yl)-N-[2-(3-chlorophenyl)ethyl]-6-methylpyrimidine-4-carboxamide
SMILESCc1cc(C(=O)NCCc2cccc(Cl)c2)nc(N2CCCCCC2)n1
InChIInChI=1S/C20H25ClN4O/c1-15-13-18(24-20(23-15)25-11-4-2-3-5-12-25)19(26)22-10-9-16-7-6-8-17(21)14-16/h6-8,13-14H,2-5,9-12H2,1H3,(H,22,26)
InChIKeyLBYYOXIGNZPHTQ-UHFFFAOYSA-N
XLogP3.79
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.90
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(3-chlorophenyl)ethyl]-6-methyl-2-piperidin-1-ylpyrimidine-4-carboxamide
CID 109322327
N-[2-(3-chlorophenyl)ethyl]-6-methyl-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 109321614
N-[2-(3-chlorophenyl)ethyl]-2-(4-ethylpiperazin-1-yl)-6-methylpyrimidine-4-carboxamide
CID 109326060
N-[2-(4-chlorophenyl)ethyl]-6-methyl-2-piperidin-1-ylpyrimidine-4-carboxamide
CID 109322300
2-(azepan-1-yl)-N-[2-(2-fluorophenyl)ethyl]-6-methylpyrimidine-4-carboxamide
CID 109330747
2-[benzyl(methyl)amino]-N-[2-(3-chlorophenyl)ethyl]-6-methylpyrimidine-4-carboxamide
CID 109328240
6-(azepan-1-yl)-N-[2-(3-chlorophenyl)ethyl]pyridazine-3-carboxamide
CID 109126321
N-[2-(4-chlorophenyl)ethyl]-2-(4-ethylpiperazin-1-yl)-6-methylpyrimidine-4-carboxamide
CID 109326041
2-(4-ethylpiperazin-1-yl)-6-methyl-N-(2-phenylethyl)pyrimidine-4-carboxamide
CID 109326029
6-methyl-2-piperidin-1-yl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrimidine-4-carboxamide
CID 91947442
N-(2,6-diethylphenyl)-6-methyl-2-piperidin-1-ylpyrimidine-4-carboxamide
CID 109322349
2-(azepan-1-yl)-N-(4-chloro-2-methylphenyl)-6-methylpyrimidine-4-carboxamide
CID 109334377

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-N-[2-(3-chlorophenyl)ethyl]-6-methylpyrimidine-4-carboxamide?
The IUPAC name of 2-(azepan-1-yl)-N-[2-(3-chlorophenyl)ethyl]-6-methylpyrimidine-4-carboxamide (CID 109334319) is 2-(azepan-1-yl)-N-[2-(3-chlorophenyl)ethyl]-6-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 2-(azepan-1-yl)-N-[2-(3-chlorophenyl)ethyl]-6-methylpyrimidine-4-carboxamide?
The canonical SMILES for 2-(azepan-1-yl)-N-[2-(3-chlorophenyl)ethyl]-6-methylpyrimidine-4-carboxamide is Cc1cc(C(=O)NCCc2cccc(Cl)c2)nc(N2CCCCCC2)n1.
What is the InChIKey of 2-(azepan-1-yl)-N-[2-(3-chlorophenyl)ethyl]-6-methylpyrimidine-4-carboxamide?
The InChIKey is LBYYOXIGNZPHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O/c1-15-13-18(24-20(23-15)25-11-4-2-3-5-12-25)19(26)22-10-9-16-7-6-8-17(21)14-16/h6-8,13-14H,2-5,9-12H2,1H3,(H,22,26).
What are the key properties of 2-(azepan-1-yl)-N-[2-(3-chlorophenyl)ethyl]-6-methylpyrimidine-4-carboxamide?
2-(azepan-1-yl)-N-[2-(3-chlorophenyl)ethyl]-6-methylpyrimidine-4-carboxamide has a molecular weight of 372.90 g/mol, XLogP of 3.79, 5 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-(3-chlorophenyl)ethyl]-6-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 109334319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).