2-[(Z)-2-(3-bromo-4-fluorophenyl)-1-chloroethenyl]-7-methylpyrido[1,2-a]pyrimidin-4-one

C17H11BrClFN2O — CID 9032605

IUPAC2-[(Z)-2-(3-bromo-4-fluorophenyl)-1-chloroethenyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1ccc2nc(/C(Cl)=C/c3ccc(F)c(Br)c3)cc(=O)n2c1
InChIInChI=1S/C17H11BrClFN2O/c1-10-2-5-16-21-15(8-17(23)22(16)9-10)13(19)7-11-3-4-14(20)12(18)6-11/h2-9H,1H3/b13-7-
InChIKeyLZTVGQCACICTLS-QPEQYQDCSA-N
MW393.64 g/mol
LogP4.64
Rot. Bonds2

About 2-[(Z)-2-(3-bromo-4-fluorophenyl)-1-chloroethenyl]-7-methylpyrido[1,2-a]pyrimidin-4-one

2-[(Z)-2-(3-bromo-4-fluorophenyl)-1-chloroethenyl]-7-methylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 9032605) has the molecular formula C17H11BrClFN2O and a molecular weight of 393.64 g/mol. Its IUPAC name is 2-[(Z)-2-(3-bromo-4-fluorophenyl)-1-chloroethenyl]-7-methylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(Z)-2-(3-bromo-4-fluorophenyl)-1-chloroethenyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
PubChem CID9032605
Molecular FormulaC17H11BrClFN2O
Molecular Weight393.64 g/mol
Exact Mass391.97
IUPAC Name2-[(Z)-2-(3-bromo-4-fluorophenyl)-1-chloroethenyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1ccc2nc(/C(Cl)=C/c3ccc(F)c(Br)c3)cc(=O)n2c1
InChIInChI=1S/C17H11BrClFN2O/c1-10-2-5-16-21-15(8-17(23)22(16)9-10)13(19)7-11-3-4-14(20)12(18)6-11/h2-9H,1H3/b13-7-
InChIKeyLZTVGQCACICTLS-QPEQYQDCSA-N
XLogP4.64
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.64
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-2-(3-bromo-4-fluorophenyl)-1-chloroethenyl]-7-methylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[(Z)-2-(3-bromo-4-fluorophenyl)-1-chloroethenyl]-7-methylpyrido[1,2-a]pyrimidin-4-one (CID 9032605) is 2-[(Z)-2-(3-bromo-4-fluorophenyl)-1-chloroethenyl]-7-methylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[(Z)-2-(3-bromo-4-fluorophenyl)-1-chloroethenyl]-7-methylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[(Z)-2-(3-bromo-4-fluorophenyl)-1-chloroethenyl]-7-methylpyrido[1,2-a]pyrimidin-4-one is Cc1ccc2nc(/C(Cl)=C/c3ccc(F)c(Br)c3)cc(=O)n2c1.
What is the InChIKey of 2-[(Z)-2-(3-bromo-4-fluorophenyl)-1-chloroethenyl]-7-methylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is LZTVGQCACICTLS-QPEQYQDCSA-N. The full InChI is InChI=1S/C17H11BrClFN2O/c1-10-2-5-16-21-15(8-17(23)22(16)9-10)13(19)7-11-3-4-14(20)12(18)6-11/h2-9H,1H3/b13-7-.
What are the key properties of 2-[(Z)-2-(3-bromo-4-fluorophenyl)-1-chloroethenyl]-7-methylpyrido[1,2-a]pyrimidin-4-one?
2-[(Z)-2-(3-bromo-4-fluorophenyl)-1-chloroethenyl]-7-methylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 393.64 g/mol, XLogP of 4.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-2-(3-bromo-4-fluorophenyl)-1-chloroethenyl]-7-methylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 9032605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).