2-[(Z)-1-chloro-2-(3-fluorophenyl)ethenyl]-6-methylpyrido[1,2-a]pyrimidin-4-one

C17H12ClFN2O — CID 9027058

IUPAC2-[(Z)-1-chloro-2-(3-fluorophenyl)ethenyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1cccc2nc(/C(Cl)=C/c3cccc(F)c3)cc(=O)n12
InChIInChI=1S/C17H12ClFN2O/c1-11-4-2-7-16-20-15(10-17(22)21(11)16)14(18)9-12-5-3-6-13(19)8-12/h2-10H,1H3/b14-9-
InChIKeyJJRHTVFHPXCTGY-ZROIWOOFSA-N
MW314.75 g/mol
LogP3.88
Rot. Bonds2

About 2-[(Z)-1-chloro-2-(3-fluorophenyl)ethenyl]-6-methylpyrido[1,2-a]pyrimidin-4-one

2-[(Z)-1-chloro-2-(3-fluorophenyl)ethenyl]-6-methylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 9027058) has the molecular formula C17H12ClFN2O and a molecular weight of 314.75 g/mol. Its IUPAC name is 2-[(Z)-1-chloro-2-(3-fluorophenyl)ethenyl]-6-methylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(Z)-1-chloro-2-(3-fluorophenyl)ethenyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
PubChem CID9027058
Molecular FormulaC17H12ClFN2O
Molecular Weight314.75 g/mol
Exact Mass314.06
IUPAC Name2-[(Z)-1-chloro-2-(3-fluorophenyl)ethenyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1cccc2nc(/C(Cl)=C/c3cccc(F)c3)cc(=O)n12
InChIInChI=1S/C17H12ClFN2O/c1-11-4-2-7-16-20-15(10-17(22)21(11)16)14(18)9-12-5-3-6-13(19)8-12/h2-10H,1H3/b14-9-
InChIKeyJJRHTVFHPXCTGY-ZROIWOOFSA-N
XLogP3.88
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.75
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-chloro-2-(3-fluorophenyl)ethenyl]-6-methylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[(Z)-1-chloro-2-(3-fluorophenyl)ethenyl]-6-methylpyrido[1,2-a]pyrimidin-4-one (CID 9027058) is 2-[(Z)-1-chloro-2-(3-fluorophenyl)ethenyl]-6-methylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[(Z)-1-chloro-2-(3-fluorophenyl)ethenyl]-6-methylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[(Z)-1-chloro-2-(3-fluorophenyl)ethenyl]-6-methylpyrido[1,2-a]pyrimidin-4-one is Cc1cccc2nc(/C(Cl)=C/c3cccc(F)c3)cc(=O)n12.
What is the InChIKey of 2-[(Z)-1-chloro-2-(3-fluorophenyl)ethenyl]-6-methylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is JJRHTVFHPXCTGY-ZROIWOOFSA-N. The full InChI is InChI=1S/C17H12ClFN2O/c1-11-4-2-7-16-20-15(10-17(22)21(11)16)14(18)9-12-5-3-6-13(19)8-12/h2-10H,1H3/b14-9-.
What are the key properties of 2-[(Z)-1-chloro-2-(3-fluorophenyl)ethenyl]-6-methylpyrido[1,2-a]pyrimidin-4-one?
2-[(Z)-1-chloro-2-(3-fluorophenyl)ethenyl]-6-methylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 314.75 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-1-chloro-2-(3-fluorophenyl)ethenyl]-6-methylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 9027058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).