5-bromo-3-(2,3-dichloroprop-2-enyl)-2-methylpyrimidin-4-one

C8H7BrCl2N2O — CID 79173090

IUPAC5-bromo-3-(2,3-dichloroprop-2-enyl)-2-methylpyrimidin-4-one
SMILESCc1ncc(Br)c(=O)n1CC(Cl)=CCl
InChIInChI=1S/C8H7BrCl2N2O/c1-5-12-3-7(9)8(14)13(5)4-6(11)2-10/h2-3H,4H2,1H3
InChIKeyGZDJONIOXROKLJ-UHFFFAOYSA-N
MW297.97 g/mol
LogP2.63
Rot. Bonds2

About 5-bromo-3-(2,3-dichloroprop-2-enyl)-2-methylpyrimidin-4-one

5-bromo-3-(2,3-dichloroprop-2-enyl)-2-methylpyrimidin-4-one (PubChem CID 79173090) has the molecular formula C8H7BrCl2N2O and a molecular weight of 297.97 g/mol. Its IUPAC name is 5-bromo-3-(2,3-dichloroprop-2-enyl)-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-(2,3-dichloroprop-2-enyl)-2-methylpyrimidin-4-one
PubChem CID79173090
Molecular FormulaC8H7BrCl2N2O
Molecular Weight297.97 g/mol
Exact Mass295.91
IUPAC Name5-bromo-3-(2,3-dichloroprop-2-enyl)-2-methylpyrimidin-4-one
SMILESCc1ncc(Br)c(=O)n1CC(Cl)=CCl
InChIInChI=1S/C8H7BrCl2N2O/c1-5-12-3-7(9)8(14)13(5)4-6(11)2-10/h2-3H,4H2,1H3
InChIKeyGZDJONIOXROKLJ-UHFFFAOYSA-N
XLogP2.63
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.97
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(2,3-dichloroprop-2-enyl)-2-methylpyrimidin-4-one?
The IUPAC name of 5-bromo-3-(2,3-dichloroprop-2-enyl)-2-methylpyrimidin-4-one (CID 79173090) is 5-bromo-3-(2,3-dichloroprop-2-enyl)-2-methylpyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-(2,3-dichloroprop-2-enyl)-2-methylpyrimidin-4-one?
The canonical SMILES for 5-bromo-3-(2,3-dichloroprop-2-enyl)-2-methylpyrimidin-4-one is Cc1ncc(Br)c(=O)n1CC(Cl)=CCl.
What is the InChIKey of 5-bromo-3-(2,3-dichloroprop-2-enyl)-2-methylpyrimidin-4-one?
The InChIKey is GZDJONIOXROKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrCl2N2O/c1-5-12-3-7(9)8(14)13(5)4-6(11)2-10/h2-3H,4H2,1H3.
What are the key properties of 5-bromo-3-(2,3-dichloroprop-2-enyl)-2-methylpyrimidin-4-one?
5-bromo-3-(2,3-dichloroprop-2-enyl)-2-methylpyrimidin-4-one has a molecular weight of 297.97 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(2,3-dichloroprop-2-enyl)-2-methylpyrimidin-4-one is sourced from PubChem (CID 79173090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).