2-(azepan-1-ium-1-ylmethyl)-6-methylpyrido[1,2-a]pyrimidin-4-one

C16H22N3O+ — CID 8520316

IUPAC2-(azepan-1-ium-1-ylmethyl)-6-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1cccc2nc(C[NH+]3CCCCCC3)cc(=O)n12
InChIInChI=1S/C16H21N3O/c1-13-7-6-8-15-17-14(11-16(20)19(13)15)12-18-9-4-2-3-5-10-18/h6-8,11H,2-5,9-10,12H2,1H3/p+1
InChIKeyWTGZXIDXWCGWOS-UHFFFAOYSA-O
MW272.37 g/mol
LogP0.96
Rot. Bonds2

About 2-(azepan-1-ium-1-ylmethyl)-6-methylpyrido[1,2-a]pyrimidin-4-one

2-(azepan-1-ium-1-ylmethyl)-6-methylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 8520316) has the molecular formula C16H22N3O+ and a molecular weight of 272.37 g/mol. Its IUPAC name is 2-(azepan-1-ium-1-ylmethyl)-6-methylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-(azepan-1-ium-1-ylmethyl)-6-methylpyrido[1,2-a]pyrimidin-4-one
PubChem CID8520316
Molecular FormulaC16H22N3O+
Molecular Weight272.37 g/mol
Exact Mass272.18
IUPAC Name2-(azepan-1-ium-1-ylmethyl)-6-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1cccc2nc(C[NH+]3CCCCCC3)cc(=O)n12
InChIInChI=1S/C16H21N3O/c1-13-7-6-8-15-17-14(11-16(20)19(13)15)12-18-9-4-2-3-5-10-18/h6-8,11H,2-5,9-10,12H2,1H3/p+1
InChIKeyWTGZXIDXWCGWOS-UHFFFAOYSA-O
XLogP0.96
TPSA38.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-ium-1-ylmethyl)-6-methylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-(azepan-1-ium-1-ylmethyl)-6-methylpyrido[1,2-a]pyrimidin-4-one (CID 8520316) is 2-(azepan-1-ium-1-ylmethyl)-6-methylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-(azepan-1-ium-1-ylmethyl)-6-methylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-(azepan-1-ium-1-ylmethyl)-6-methylpyrido[1,2-a]pyrimidin-4-one is Cc1cccc2nc(C[NH+]3CCCCCC3)cc(=O)n12.
What is the InChIKey of 2-(azepan-1-ium-1-ylmethyl)-6-methylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is WTGZXIDXWCGWOS-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H21N3O/c1-13-7-6-8-15-17-14(11-16(20)19(13)15)12-18-9-4-2-3-5-10-18/h6-8,11H,2-5,9-10,12H2,1H3/p+1.
What are the key properties of 2-(azepan-1-ium-1-ylmethyl)-6-methylpyrido[1,2-a]pyrimidin-4-one?
2-(azepan-1-ium-1-ylmethyl)-6-methylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 272.37 g/mol, XLogP of 0.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-ium-1-ylmethyl)-6-methylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 8520316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).