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

C17H24N3O+ — CID 8550008

IUPAC2-(azocan-1-ium-1-ylmethyl)-6-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1cccc2nc(C[NH+]3CCCCCCC3)cc(=O)n12
InChIInChI=1S/C17H23N3O/c1-14-8-7-9-16-18-15(12-17(21)20(14)16)13-19-10-5-3-2-4-6-11-19/h7-9,12H,2-6,10-11,13H2,1H3/p+1
InChIKeyDAKDRVWZNHPVDS-UHFFFAOYSA-O
MW286.40 g/mol
LogP1.35
Rot. Bonds2

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

2-(azocan-1-ium-1-ylmethyl)-6-methylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 8550008) has the molecular formula C17H24N3O+ and a molecular weight of 286.40 g/mol. Its IUPAC name is 2-(azocan-1-ium-1-ylmethyl)-6-methylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-(azocan-1-ium-1-ylmethyl)-6-methylpyrido[1,2-a]pyrimidin-4-one
PubChem CID8550008
Molecular FormulaC17H24N3O+
Molecular Weight286.40 g/mol
Exact Mass286.19
IUPAC Name2-(azocan-1-ium-1-ylmethyl)-6-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1cccc2nc(C[NH+]3CCCCCCC3)cc(=O)n12
InChIInChI=1S/C17H23N3O/c1-14-8-7-9-16-18-15(12-17(21)20(14)16)13-19-10-5-3-2-4-6-11-19/h7-9,12H,2-6,10-11,13H2,1H3/p+1
InChIKeyDAKDRVWZNHPVDS-UHFFFAOYSA-O
XLogP1.35
TPSA38.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(azocan-1-ium-1-ylmethyl)-6-methylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-(azocan-1-ium-1-ylmethyl)-6-methylpyrido[1,2-a]pyrimidin-4-one (CID 8550008) is 2-(azocan-1-ium-1-ylmethyl)-6-methylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-(azocan-1-ium-1-ylmethyl)-6-methylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-(azocan-1-ium-1-ylmethyl)-6-methylpyrido[1,2-a]pyrimidin-4-one is Cc1cccc2nc(C[NH+]3CCCCCCC3)cc(=O)n12.
What is the InChIKey of 2-(azocan-1-ium-1-ylmethyl)-6-methylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is DAKDRVWZNHPVDS-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H23N3O/c1-14-8-7-9-16-18-15(12-17(21)20(14)16)13-19-10-5-3-2-4-6-11-19/h7-9,12H,2-6,10-11,13H2,1H3/p+1.
What are the key properties of 2-(azocan-1-ium-1-ylmethyl)-6-methylpyrido[1,2-a]pyrimidin-4-one?
2-(azocan-1-ium-1-ylmethyl)-6-methylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 286.40 g/mol, XLogP of 1.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azocan-1-ium-1-ylmethyl)-6-methylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 8550008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).