[7-chloro-4-oxo-3-[(E)-2-phenylethenyl]pyrido[1,2-a]pyrimidin-2-yl]methyl acetate

C19H15ClN2O3 — CID 134838401

IUPAC[7-chloro-4-oxo-3-[(E)-2-phenylethenyl]pyrido[1,2-a]pyrimidin-2-yl]methyl acetate
SMILESCC(=O)OCc1nc2ccc(Cl)cn2c(=O)c1/C=C/c1ccccc1
InChIInChI=1S/C19H15ClN2O3/c1-13(23)25-12-17-16(9-7-14-5-3-2-4-6-14)19(24)22-11-15(20)8-10-18(22)21-17/h2-11H,12H2,1H3/b9-7+
InChIKeyRHBDVFSAQDFYJK-VQHVLOKHSA-N
MW354.79 g/mol
LogP3.58
Rot. Bonds4

About [7-chloro-4-oxo-3-[(E)-2-phenylethenyl]pyrido[1,2-a]pyrimidin-2-yl]methyl acetate

[7-chloro-4-oxo-3-[(E)-2-phenylethenyl]pyrido[1,2-a]pyrimidin-2-yl]methyl acetate (PubChem CID 134838401) has the molecular formula C19H15ClN2O3 and a molecular weight of 354.79 g/mol. Its IUPAC name is [7-chloro-4-oxo-3-[(E)-2-phenylethenyl]pyrido[1,2-a]pyrimidin-2-yl]methyl acetate.

Molecular Properties

Compound Name[7-chloro-4-oxo-3-[(E)-2-phenylethenyl]pyrido[1,2-a]pyrimidin-2-yl]methyl acetate
PubChem CID134838401
Molecular FormulaC19H15ClN2O3
Molecular Weight354.79 g/mol
Exact Mass354.08
IUPAC Name[7-chloro-4-oxo-3-[(E)-2-phenylethenyl]pyrido[1,2-a]pyrimidin-2-yl]methyl acetate
SMILESCC(=O)OCc1nc2ccc(Cl)cn2c(=O)c1/C=C/c1ccccc1
InChIInChI=1S/C19H15ClN2O3/c1-13(23)25-12-17-16(9-7-14-5-3-2-4-6-14)19(24)22-11-15(20)8-10-18(22)21-17/h2-11H,12H2,1H3/b9-7+
InChIKeyRHBDVFSAQDFYJK-VQHVLOKHSA-N
XLogP3.58
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.79
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [7-chloro-4-oxo-3-[(E)-2-phenylethenyl]pyrido[1,2-a]pyrimidin-2-yl]methyl acetate?
The IUPAC name of [7-chloro-4-oxo-3-[(E)-2-phenylethenyl]pyrido[1,2-a]pyrimidin-2-yl]methyl acetate (CID 134838401) is [7-chloro-4-oxo-3-[(E)-2-phenylethenyl]pyrido[1,2-a]pyrimidin-2-yl]methyl acetate.
What is the SMILES notation for [7-chloro-4-oxo-3-[(E)-2-phenylethenyl]pyrido[1,2-a]pyrimidin-2-yl]methyl acetate?
The canonical SMILES for [7-chloro-4-oxo-3-[(E)-2-phenylethenyl]pyrido[1,2-a]pyrimidin-2-yl]methyl acetate is CC(=O)OCc1nc2ccc(Cl)cn2c(=O)c1/C=C/c1ccccc1.
What is the InChIKey of [7-chloro-4-oxo-3-[(E)-2-phenylethenyl]pyrido[1,2-a]pyrimidin-2-yl]methyl acetate?
The InChIKey is RHBDVFSAQDFYJK-VQHVLOKHSA-N. The full InChI is InChI=1S/C19H15ClN2O3/c1-13(23)25-12-17-16(9-7-14-5-3-2-4-6-14)19(24)22-11-15(20)8-10-18(22)21-17/h2-11H,12H2,1H3/b9-7+.
What are the key properties of [7-chloro-4-oxo-3-[(E)-2-phenylethenyl]pyrido[1,2-a]pyrimidin-2-yl]methyl acetate?
[7-chloro-4-oxo-3-[(E)-2-phenylethenyl]pyrido[1,2-a]pyrimidin-2-yl]methyl acetate has a molecular weight of 354.79 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-chloro-4-oxo-3-[(E)-2-phenylethenyl]pyrido[1,2-a]pyrimidin-2-yl]methyl acetate is sourced from PubChem (CID 134838401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).