2-(4-chloroanilino)-3-ethyl-8-methylpyrido[1,2-a]pyrimidin-4-one

C17H16ClN3O — CID 90290511

IUPAC2-(4-chloroanilino)-3-ethyl-8-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCCc1c(Nc2ccc(Cl)cc2)nc2cc(C)ccn2c1=O
InChIInChI=1S/C17H16ClN3O/c1-3-14-16(19-13-6-4-12(18)5-7-13)20-15-10-11(2)8-9-21(15)17(14)22/h4-10,19H,3H2,1-2H3
InChIKeySPDMNDHZMSAJDM-UHFFFAOYSA-N
MW313.79 g/mol
LogP3.96
Rot. Bonds3

About 2-(4-chloroanilino)-3-ethyl-8-methylpyrido[1,2-a]pyrimidin-4-one

2-(4-chloroanilino)-3-ethyl-8-methylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 90290511) has the molecular formula C17H16ClN3O and a molecular weight of 313.79 g/mol. Its IUPAC name is 2-(4-chloroanilino)-3-ethyl-8-methylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-(4-chloroanilino)-3-ethyl-8-methylpyrido[1,2-a]pyrimidin-4-one
PubChem CID90290511
Molecular FormulaC17H16ClN3O
Molecular Weight313.79 g/mol
Exact Mass313.10
IUPAC Name2-(4-chloroanilino)-3-ethyl-8-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCCc1c(Nc2ccc(Cl)cc2)nc2cc(C)ccn2c1=O
InChIInChI=1S/C17H16ClN3O/c1-3-14-16(19-13-6-4-12(18)5-7-13)20-15-10-11(2)8-9-21(15)17(14)22/h4-10,19H,3H2,1-2H3
InChIKeySPDMNDHZMSAJDM-UHFFFAOYSA-N
XLogP3.96
TPSA46.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloroanilino)-3-ethyl-8-methylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-(4-chloroanilino)-3-ethyl-8-methylpyrido[1,2-a]pyrimidin-4-one (CID 90290511) is 2-(4-chloroanilino)-3-ethyl-8-methylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-(4-chloroanilino)-3-ethyl-8-methylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-(4-chloroanilino)-3-ethyl-8-methylpyrido[1,2-a]pyrimidin-4-one is CCc1c(Nc2ccc(Cl)cc2)nc2cc(C)ccn2c1=O.
What is the InChIKey of 2-(4-chloroanilino)-3-ethyl-8-methylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is SPDMNDHZMSAJDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O/c1-3-14-16(19-13-6-4-12(18)5-7-13)20-15-10-11(2)8-9-21(15)17(14)22/h4-10,19H,3H2,1-2H3.
What are the key properties of 2-(4-chloroanilino)-3-ethyl-8-methylpyrido[1,2-a]pyrimidin-4-one?
2-(4-chloroanilino)-3-ethyl-8-methylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 313.79 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloroanilino)-3-ethyl-8-methylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 90290511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).