2-[[N-(2-hydroxybutyl)anilino]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one

C20H23N3O2 — CID 51105627

IUPAC2-[[N-(2-hydroxybutyl)anilino]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCCC(O)CN(Cc1cc(=O)n2cc(C)ccc2n1)c1ccccc1
InChIInChI=1S/C20H23N3O2/c1-3-18(24)14-22(17-7-5-4-6-8-17)13-16-11-20(25)23-12-15(2)9-10-19(23)21-16/h4-12,18,24H,3,13-14H2,1-2H3
InChIKeyVCEFPEKLQVRZGS-UHFFFAOYSA-N
MW337.42 g/mol
LogP2.78
Rot. Bonds6

About 2-[[N-(2-hydroxybutyl)anilino]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one

2-[[N-(2-hydroxybutyl)anilino]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 51105627) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is 2-[[N-(2-hydroxybutyl)anilino]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[N-(2-hydroxybutyl)anilino]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
PubChem CID51105627
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Name2-[[N-(2-hydroxybutyl)anilino]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCCC(O)CN(Cc1cc(=O)n2cc(C)ccc2n1)c1ccccc1
InChIInChI=1S/C20H23N3O2/c1-3-18(24)14-22(17-7-5-4-6-8-17)13-16-11-20(25)23-12-15(2)9-10-19(23)21-16/h4-12,18,24H,3,13-14H2,1-2H3
InChIKeyVCEFPEKLQVRZGS-UHFFFAOYSA-N
XLogP2.78
TPSA57.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[N-(2-hydroxybutyl)anilino]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[N-(2-hydroxybutyl)anilino]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[[N-(2-hydroxybutyl)anilino]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one (CID 51105627) is 2-[[N-(2-hydroxybutyl)anilino]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[[N-(2-hydroxybutyl)anilino]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[[N-(2-hydroxybutyl)anilino]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one is CCC(O)CN(Cc1cc(=O)n2cc(C)ccc2n1)c1ccccc1.
What is the InChIKey of 2-[[N-(2-hydroxybutyl)anilino]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is VCEFPEKLQVRZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2/c1-3-18(24)14-22(17-7-5-4-6-8-17)13-16-11-20(25)23-12-15(2)9-10-19(23)21-16/h4-12,18,24H,3,13-14H2,1-2H3.
What are the key properties of 2-[[N-(2-hydroxybutyl)anilino]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one?
2-[[N-(2-hydroxybutyl)anilino]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 337.42 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-(2-hydroxybutyl)anilino]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 51105627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).