3-bromo-7-chloro-2-(2-methylprop-1-enyl)pyrido[1,2-a]pyrimidin-4-one

C12H10BrClN2O — CID 135039000

IUPAC3-bromo-7-chloro-2-(2-methylprop-1-enyl)pyrido[1,2-a]pyrimidin-4-one
SMILESCC(C)=Cc1nc2ccc(Cl)cn2c(=O)c1Br
InChIInChI=1S/C12H10BrClN2O/c1-7(2)5-9-11(13)12(17)16-6-8(14)3-4-10(16)15-9/h3-6H,1-2H3
InChIKeyNJHYZWNCFPBIGH-UHFFFAOYSA-N
MW313.58 g/mol
LogP3.53
Rot. Bonds1

About 3-bromo-7-chloro-2-(2-methylprop-1-enyl)pyrido[1,2-a]pyrimidin-4-one

3-bromo-7-chloro-2-(2-methylprop-1-enyl)pyrido[1,2-a]pyrimidin-4-one (PubChem CID 135039000) has the molecular formula C12H10BrClN2O and a molecular weight of 313.58 g/mol. Its IUPAC name is 3-bromo-7-chloro-2-(2-methylprop-1-enyl)pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name3-bromo-7-chloro-2-(2-methylprop-1-enyl)pyrido[1,2-a]pyrimidin-4-one
PubChem CID135039000
Molecular FormulaC12H10BrClN2O
Molecular Weight313.58 g/mol
Exact Mass311.97
IUPAC Name3-bromo-7-chloro-2-(2-methylprop-1-enyl)pyrido[1,2-a]pyrimidin-4-one
SMILESCC(C)=Cc1nc2ccc(Cl)cn2c(=O)c1Br
InChIInChI=1S/C12H10BrClN2O/c1-7(2)5-9-11(13)12(17)16-6-8(14)3-4-10(16)15-9/h3-6H,1-2H3
InChIKeyNJHYZWNCFPBIGH-UHFFFAOYSA-N
XLogP3.53
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.58
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-7-chloro-2-(2-methylprop-1-enyl)pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 3-bromo-7-chloro-2-(2-methylprop-1-enyl)pyrido[1,2-a]pyrimidin-4-one (CID 135039000) is 3-bromo-7-chloro-2-(2-methylprop-1-enyl)pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 3-bromo-7-chloro-2-(2-methylprop-1-enyl)pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 3-bromo-7-chloro-2-(2-methylprop-1-enyl)pyrido[1,2-a]pyrimidin-4-one is CC(C)=Cc1nc2ccc(Cl)cn2c(=O)c1Br.
What is the InChIKey of 3-bromo-7-chloro-2-(2-methylprop-1-enyl)pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is NJHYZWNCFPBIGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrClN2O/c1-7(2)5-9-11(13)12(17)16-6-8(14)3-4-10(16)15-9/h3-6H,1-2H3.
What are the key properties of 3-bromo-7-chloro-2-(2-methylprop-1-enyl)pyrido[1,2-a]pyrimidin-4-one?
3-bromo-7-chloro-2-(2-methylprop-1-enyl)pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 313.58 g/mol, XLogP of 3.53, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-7-chloro-2-(2-methylprop-1-enyl)pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 135039000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).