[7-chloro-3-[(E)-2-(4-methylphenyl)ethenyl]-4-oxopyrido[1,2-a]pyrimidin-2-yl]methyl acetate

C20H17ClN2O3 — CID 134837966

IUPAC[7-chloro-3-[(E)-2-(4-methylphenyl)ethenyl]-4-oxopyrido[1,2-a]pyrimidin-2-yl]methyl acetate
SMILESCC(=O)OCc1nc2ccc(Cl)cn2c(=O)c1/C=C/c1ccc(C)cc1
InChIInChI=1S/C20H17ClN2O3/c1-13-3-5-15(6-4-13)7-9-17-18(12-26-14(2)24)22-19-10-8-16(21)11-23(19)20(17)25/h3-11H,12H2,1-2H3/b9-7+
InChIKeyZSERFUSXPLWTDS-VQHVLOKHSA-N
MW368.82 g/mol
LogP3.89
Rot. Bonds4

About [7-chloro-3-[(E)-2-(4-methylphenyl)ethenyl]-4-oxopyrido[1,2-a]pyrimidin-2-yl]methyl acetate

[7-chloro-3-[(E)-2-(4-methylphenyl)ethenyl]-4-oxopyrido[1,2-a]pyrimidin-2-yl]methyl acetate (PubChem CID 134837966) has the molecular formula C20H17ClN2O3 and a molecular weight of 368.82 g/mol. Its IUPAC name is [7-chloro-3-[(E)-2-(4-methylphenyl)ethenyl]-4-oxopyrido[1,2-a]pyrimidin-2-yl]methyl acetate.

Molecular Properties

Compound Name[7-chloro-3-[(E)-2-(4-methylphenyl)ethenyl]-4-oxopyrido[1,2-a]pyrimidin-2-yl]methyl acetate
PubChem CID134837966
Molecular FormulaC20H17ClN2O3
Molecular Weight368.82 g/mol
Exact Mass368.09
IUPAC Name[7-chloro-3-[(E)-2-(4-methylphenyl)ethenyl]-4-oxopyrido[1,2-a]pyrimidin-2-yl]methyl acetate
SMILESCC(=O)OCc1nc2ccc(Cl)cn2c(=O)c1/C=C/c1ccc(C)cc1
InChIInChI=1S/C20H17ClN2O3/c1-13-3-5-15(6-4-13)7-9-17-18(12-26-14(2)24)22-19-10-8-16(21)11-23(19)20(17)25/h3-11H,12H2,1-2H3/b9-7+
InChIKeyZSERFUSXPLWTDS-VQHVLOKHSA-N
XLogP3.89
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.82
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [7-chloro-3-[(E)-2-(4-methylphenyl)ethenyl]-4-oxopyrido[1,2-a]pyrimidin-2-yl]methyl acetate 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 [7-chloro-3-[(E)-2-(4-methylphenyl)ethenyl]-4-oxopyrido[1,2-a]pyrimidin-2-yl]methyl acetate?
The IUPAC name of [7-chloro-3-[(E)-2-(4-methylphenyl)ethenyl]-4-oxopyrido[1,2-a]pyrimidin-2-yl]methyl acetate (CID 134837966) is [7-chloro-3-[(E)-2-(4-methylphenyl)ethenyl]-4-oxopyrido[1,2-a]pyrimidin-2-yl]methyl acetate.
What is the SMILES notation for [7-chloro-3-[(E)-2-(4-methylphenyl)ethenyl]-4-oxopyrido[1,2-a]pyrimidin-2-yl]methyl acetate?
The canonical SMILES for [7-chloro-3-[(E)-2-(4-methylphenyl)ethenyl]-4-oxopyrido[1,2-a]pyrimidin-2-yl]methyl acetate is CC(=O)OCc1nc2ccc(Cl)cn2c(=O)c1/C=C/c1ccc(C)cc1.
What is the InChIKey of [7-chloro-3-[(E)-2-(4-methylphenyl)ethenyl]-4-oxopyrido[1,2-a]pyrimidin-2-yl]methyl acetate?
The InChIKey is ZSERFUSXPLWTDS-VQHVLOKHSA-N. The full InChI is InChI=1S/C20H17ClN2O3/c1-13-3-5-15(6-4-13)7-9-17-18(12-26-14(2)24)22-19-10-8-16(21)11-23(19)20(17)25/h3-11H,12H2,1-2H3/b9-7+.
What are the key properties of [7-chloro-3-[(E)-2-(4-methylphenyl)ethenyl]-4-oxopyrido[1,2-a]pyrimidin-2-yl]methyl acetate?
[7-chloro-3-[(E)-2-(4-methylphenyl)ethenyl]-4-oxopyrido[1,2-a]pyrimidin-2-yl]methyl acetate has a molecular weight of 368.82 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-chloro-3-[(E)-2-(4-methylphenyl)ethenyl]-4-oxopyrido[1,2-a]pyrimidin-2-yl]methyl acetate is sourced from PubChem (CID 134837966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).