2-(azepan-1-yl)-6-(4-methoxyphenyl)pyrimidine-4-carboxamide

C18H22N4O2 — CID 664371

IUPAC2-(azepan-1-yl)-6-(4-methoxyphenyl)pyrimidine-4-carboxamide
SMILESCOc1ccc(-c2cc(C(N)=O)nc(N3CCCCCC3)n2)cc1
InChIInChI=1S/C18H22N4O2/c1-24-14-8-6-13(7-9-14)15-12-16(17(19)23)21-18(20-15)22-10-4-2-3-5-11-22/h6-9,12H,2-5,10-11H2,1H3,(H2,19,23)
InChIKeyLCJYDHASPLGDGQ-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.63
Rot. Bonds4

About 2-(azepan-1-yl)-6-(4-methoxyphenyl)pyrimidine-4-carboxamide

2-(azepan-1-yl)-6-(4-methoxyphenyl)pyrimidine-4-carboxamide (PubChem CID 664371) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 2-(azepan-1-yl)-6-(4-methoxyphenyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(azepan-1-yl)-6-(4-methoxyphenyl)pyrimidine-4-carboxamide
PubChem CID664371
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name2-(azepan-1-yl)-6-(4-methoxyphenyl)pyrimidine-4-carboxamide
SMILESCOc1ccc(-c2cc(C(N)=O)nc(N3CCCCCC3)n2)cc1
InChIInChI=1S/C18H22N4O2/c1-24-14-8-6-13(7-9-14)15-12-16(17(19)23)21-18(20-15)22-10-4-2-3-5-11-22/h6-9,12H,2-5,10-11H2,1H3,(H2,19,23)
InChIKeyLCJYDHASPLGDGQ-UHFFFAOYSA-N
XLogP2.63
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-6-(4-methoxyphenyl)pyrimidine-4-carboxamide?
The IUPAC name of 2-(azepan-1-yl)-6-(4-methoxyphenyl)pyrimidine-4-carboxamide (CID 664371) is 2-(azepan-1-yl)-6-(4-methoxyphenyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 2-(azepan-1-yl)-6-(4-methoxyphenyl)pyrimidine-4-carboxamide?
The canonical SMILES for 2-(azepan-1-yl)-6-(4-methoxyphenyl)pyrimidine-4-carboxamide is COc1ccc(-c2cc(C(N)=O)nc(N3CCCCCC3)n2)cc1.
What is the InChIKey of 2-(azepan-1-yl)-6-(4-methoxyphenyl)pyrimidine-4-carboxamide?
The InChIKey is LCJYDHASPLGDGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-24-14-8-6-13(7-9-14)15-12-16(17(19)23)21-18(20-15)22-10-4-2-3-5-11-22/h6-9,12H,2-5,10-11H2,1H3,(H2,19,23).
What are the key properties of 2-(azepan-1-yl)-6-(4-methoxyphenyl)pyrimidine-4-carboxamide?
2-(azepan-1-yl)-6-(4-methoxyphenyl)pyrimidine-4-carboxamide has a molecular weight of 326.40 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-6-(4-methoxyphenyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 664371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).