2-[(3-hydroxybutylamino)methyl]pyrido[1,2-a]pyrimidin-4-one

C13H17N3O2 — CID 64911637

IUPAC2-[(3-hydroxybutylamino)methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCC(O)CCNCc1cc(=O)n2ccccc2n1
InChIInChI=1S/C13H17N3O2/c1-10(17)5-6-14-9-11-8-13(18)16-7-3-2-4-12(16)15-11/h2-4,7-8,10,14,17H,5-6,9H2,1H3
InChIKeyJFFXFSMHKSXYJG-UHFFFAOYSA-N
MW247.30 g/mol
LogP0.56
Rot. Bonds5

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

2-[(3-hydroxybutylamino)methyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 64911637) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 2-[(3-hydroxybutylamino)methyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(3-hydroxybutylamino)methyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID64911637
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name2-[(3-hydroxybutylamino)methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCC(O)CCNCc1cc(=O)n2ccccc2n1
InChIInChI=1S/C13H17N3O2/c1-10(17)5-6-14-9-11-8-13(18)16-7-3-2-4-12(16)15-11/h2-4,7-8,10,14,17H,5-6,9H2,1H3
InChIKeyJFFXFSMHKSXYJG-UHFFFAOYSA-N
XLogP0.56
TPSA66.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 50.56
H-Bond Donors ≤ 52
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-hydroxybutylamino)methyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[(3-hydroxybutylamino)methyl]pyrido[1,2-a]pyrimidin-4-one (CID 64911637) is 2-[(3-hydroxybutylamino)methyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[(3-hydroxybutylamino)methyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[(3-hydroxybutylamino)methyl]pyrido[1,2-a]pyrimidin-4-one is CC(O)CCNCc1cc(=O)n2ccccc2n1.
What is the InChIKey of 2-[(3-hydroxybutylamino)methyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is JFFXFSMHKSXYJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-10(17)5-6-14-9-11-8-13(18)16-7-3-2-4-12(16)15-11/h2-4,7-8,10,14,17H,5-6,9H2,1H3.
What are the key properties of 2-[(3-hydroxybutylamino)methyl]pyrido[1,2-a]pyrimidin-4-one?
2-[(3-hydroxybutylamino)methyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 247.30 g/mol, XLogP of 0.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-hydroxybutylamino)methyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 64911637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).