2-[[3-(2-oxoazepan-1-yl)propylamino]methyl]pyrido[1,2-a]pyrimidin-4-one

C18H24N4O2 — CID 53498756

IUPAC2-[[3-(2-oxoazepan-1-yl)propylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESO=C1CCCCCN1CCCNCc1cc(=O)n2ccccc2n1
InChIInChI=1S/C18H24N4O2/c23-17-8-2-1-4-10-21(17)11-6-9-19-14-15-13-18(24)22-12-5-3-7-16(22)20-15/h3,5,7,12-13,19H,1-2,4,6,8-11,14H2
InChIKeyQTEOWFZYHKZKRZ-UHFFFAOYSA-N
MW328.42 g/mol
LogP1.58
Rot. Bonds6

About 2-[[3-(2-oxoazepan-1-yl)propylamino]methyl]pyrido[1,2-a]pyrimidin-4-one

2-[[3-(2-oxoazepan-1-yl)propylamino]methyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 53498756) has the molecular formula C18H24N4O2 and a molecular weight of 328.42 g/mol. Its IUPAC name is 2-[[3-(2-oxoazepan-1-yl)propylamino]methyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[3-(2-oxoazepan-1-yl)propylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID53498756
Molecular FormulaC18H24N4O2
Molecular Weight328.42 g/mol
Exact Mass328.19
IUPAC Name2-[[3-(2-oxoazepan-1-yl)propylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESO=C1CCCCCN1CCCNCc1cc(=O)n2ccccc2n1
InChIInChI=1S/C18H24N4O2/c23-17-8-2-1-4-10-21(17)11-6-9-19-14-15-13-18(24)22-12-5-3-7-16(22)20-15/h3,5,7,12-13,19H,1-2,4,6,8-11,14H2
InChIKeyQTEOWFZYHKZKRZ-UHFFFAOYSA-N
XLogP1.58
TPSA66.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-oxoazepan-1-yl)propylamino]methyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[[3-(2-oxoazepan-1-yl)propylamino]methyl]pyrido[1,2-a]pyrimidin-4-one (CID 53498756) is 2-[[3-(2-oxoazepan-1-yl)propylamino]methyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[[3-(2-oxoazepan-1-yl)propylamino]methyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[[3-(2-oxoazepan-1-yl)propylamino]methyl]pyrido[1,2-a]pyrimidin-4-one is O=C1CCCCCN1CCCNCc1cc(=O)n2ccccc2n1.
What is the InChIKey of 2-[[3-(2-oxoazepan-1-yl)propylamino]methyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is QTEOWFZYHKZKRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2/c23-17-8-2-1-4-10-21(17)11-6-9-19-14-15-13-18(24)22-12-5-3-7-16(22)20-15/h3,5,7,12-13,19H,1-2,4,6,8-11,14H2.
What are the key properties of 2-[[3-(2-oxoazepan-1-yl)propylamino]methyl]pyrido[1,2-a]pyrimidin-4-one?
2-[[3-(2-oxoazepan-1-yl)propylamino]methyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 328.42 g/mol, XLogP of 1.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-oxoazepan-1-yl)propylamino]methyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 53498756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).