3-butyl-2-methylpyrido[1,2-a]pyrimidin-4-one;hydrochloride

C13H17ClN2O — CID 3053748

IUPAC3-butyl-2-methylpyrido[1,2-a]pyrimidin-4-one;hydrochloride
SMILESCCCCc1c(C)nc2ccccn2c1=O.Cl
InChIInChI=1S/C13H16N2O.ClH/c1-3-4-7-11-10(2)14-12-8-5-6-9-15(12)13(11)16;/h5-6,8-9H,3-4,7H2,1-2H3;1H
InChIKeyWGVDAGVXYLLKQG-UHFFFAOYSA-N
MW252.75 g/mol
LogP2.77
Rot. Bonds3

About 3-butyl-2-methylpyrido[1,2-a]pyrimidin-4-one;hydrochloride

3-butyl-2-methylpyrido[1,2-a]pyrimidin-4-one;hydrochloride (PubChem CID 3053748) has the molecular formula C13H17ClN2O and a molecular weight of 252.75 g/mol. Its IUPAC name is 3-butyl-2-methylpyrido[1,2-a]pyrimidin-4-one;hydrochloride.

Molecular Properties

Compound Name3-butyl-2-methylpyrido[1,2-a]pyrimidin-4-one;hydrochloride
PubChem CID3053748
Molecular FormulaC13H17ClN2O
Molecular Weight252.75 g/mol
Exact Mass252.10
IUPAC Name3-butyl-2-methylpyrido[1,2-a]pyrimidin-4-one;hydrochloride
SMILESCCCCc1c(C)nc2ccccn2c1=O.Cl
InChIInChI=1S/C13H16N2O.ClH/c1-3-4-7-11-10(2)14-12-8-5-6-9-15(12)13(11)16;/h5-6,8-9H,3-4,7H2,1-2H3;1H
InChIKeyWGVDAGVXYLLKQG-UHFFFAOYSA-N
XLogP2.77
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.75
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-2-methylpyrido[1,2-a]pyrimidin-4-one;hydrochloride?
The IUPAC name of 3-butyl-2-methylpyrido[1,2-a]pyrimidin-4-one;hydrochloride (CID 3053748) is 3-butyl-2-methylpyrido[1,2-a]pyrimidin-4-one;hydrochloride.
What is the SMILES notation for 3-butyl-2-methylpyrido[1,2-a]pyrimidin-4-one;hydrochloride?
The canonical SMILES for 3-butyl-2-methylpyrido[1,2-a]pyrimidin-4-one;hydrochloride is CCCCc1c(C)nc2ccccn2c1=O.Cl.
What is the InChIKey of 3-butyl-2-methylpyrido[1,2-a]pyrimidin-4-one;hydrochloride?
The InChIKey is WGVDAGVXYLLKQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O.ClH/c1-3-4-7-11-10(2)14-12-8-5-6-9-15(12)13(11)16;/h5-6,8-9H,3-4,7H2,1-2H3;1H.
What are the key properties of 3-butyl-2-methylpyrido[1,2-a]pyrimidin-4-one;hydrochloride?
3-butyl-2-methylpyrido[1,2-a]pyrimidin-4-one;hydrochloride has a molecular weight of 252.75 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2-methylpyrido[1,2-a]pyrimidin-4-one;hydrochloride is sourced from PubChem (CID 3053748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).