2-(azepan-1-yl)-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde

C15H17N3O2 — CID 918404

IUPAC2-(azepan-1-yl)-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde
SMILESO=Cc1c(N2CCCCCC2)nc2ccccn2c1=O
InChIInChI=1S/C15H17N3O2/c19-11-12-14(17-8-4-1-2-5-9-17)16-13-7-3-6-10-18(13)15(12)20/h3,6-7,10-11H,1-2,4-5,8-9H2
InChIKeyKKQXUFZAOHBMOK-UHFFFAOYSA-N
MW271.32 g/mol
LogP1.89
Rot. Bonds2

About 2-(azepan-1-yl)-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde

2-(azepan-1-yl)-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde (PubChem CID 918404) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is 2-(azepan-1-yl)-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde.

Molecular Properties

Compound Name2-(azepan-1-yl)-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde
PubChem CID918404
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Name2-(azepan-1-yl)-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde
SMILESO=Cc1c(N2CCCCCC2)nc2ccccn2c1=O
InChIInChI=1S/C15H17N3O2/c19-11-12-14(17-8-4-1-2-5-9-17)16-13-7-3-6-10-18(13)15(12)20/h3,6-7,10-11H,1-2,4-5,8-9H2
InChIKeyKKQXUFZAOHBMOK-UHFFFAOYSA-N
XLogP1.89
TPSA54.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde?
The IUPAC name of 2-(azepan-1-yl)-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde (CID 918404) is 2-(azepan-1-yl)-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde.
What is the SMILES notation for 2-(azepan-1-yl)-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde?
The canonical SMILES for 2-(azepan-1-yl)-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde is O=Cc1c(N2CCCCCC2)nc2ccccn2c1=O.
What is the InChIKey of 2-(azepan-1-yl)-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde?
The InChIKey is KKQXUFZAOHBMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2/c19-11-12-14(17-8-4-1-2-5-9-17)16-13-7-3-6-10-18(13)15(12)20/h3,6-7,10-11H,1-2,4-5,8-9H2.
What are the key properties of 2-(azepan-1-yl)-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde?
2-(azepan-1-yl)-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde has a molecular weight of 271.32 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde is sourced from PubChem (CID 918404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).