5-bromo-6-chloro-3-pentan-2-ylpyrimidin-4-one

C9H12BrClN2O — CID 107885730

IUPAC5-bromo-6-chloro-3-pentan-2-ylpyrimidin-4-one
SMILESCCCC(C)n1cnc(Cl)c(Br)c1=O
InChIInChI=1S/C9H12BrClN2O/c1-3-4-6(2)13-5-12-8(11)7(10)9(13)14/h5-6H,3-4H2,1-2H3
InChIKeyGITZTOCIEDGEOG-UHFFFAOYSA-N
MW279.56 g/mol
LogP3.02
Rot. Bonds3

About 5-bromo-6-chloro-3-pentan-2-ylpyrimidin-4-one

5-bromo-6-chloro-3-pentan-2-ylpyrimidin-4-one (PubChem CID 107885730) has the molecular formula C9H12BrClN2O and a molecular weight of 279.56 g/mol. Its IUPAC name is 5-bromo-6-chloro-3-pentan-2-ylpyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-6-chloro-3-pentan-2-ylpyrimidin-4-one
PubChem CID107885730
Molecular FormulaC9H12BrClN2O
Molecular Weight279.56 g/mol
Exact Mass277.98
IUPAC Name5-bromo-6-chloro-3-pentan-2-ylpyrimidin-4-one
SMILESCCCC(C)n1cnc(Cl)c(Br)c1=O
InChIInChI=1S/C9H12BrClN2O/c1-3-4-6(2)13-5-12-8(11)7(10)9(13)14/h5-6H,3-4H2,1-2H3
InChIKeyGITZTOCIEDGEOG-UHFFFAOYSA-N
XLogP3.02
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.56
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-Bromo-6-chloro-3-(4,4,4-trifluorobutyl)pyrimidin-4-one
CID 114583441
5-Bromo-6-chloro-3-ethylpyrimidin-4-one
CID 15924965
5-bromo-3-[(2R)-butan-2-yl]pyrimidin-4-one
CID 166981876
5-bromo-3-[(2S)-butan-2-yl]pyrimidin-4-one
CID 170654504
5-Bromo-6-methyl-3-propyl-3,4-dihydropyrimidin-4-one
CID 66308133
5-Bromo-3-butyl-6-methylpyrimidin-4-one
CID 66308743
5-Bromo-3-pentylpyrimidin-4-one
CID 66309363
5-Bromo-3-(4-chlorobutyl)-6-methylpyrimidin-4-one
CID 66309386
5-Bromo-6-methyl-3-pentylpyrimidin-4-one
CID 66309412
5-Bromo-3-(5-chloropentyl)-6-methylpyrimidin-4-one
CID 66309599
5-Bromo-3-(3-chloropropyl)-6-methylpyrimidin-4-one
CID 66310012
5-Bromo-3-butylpyrimidin-4-one
CID 66310190

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-chloro-3-pentan-2-ylpyrimidin-4-one?
The IUPAC name of 5-bromo-6-chloro-3-pentan-2-ylpyrimidin-4-one (CID 107885730) is 5-bromo-6-chloro-3-pentan-2-ylpyrimidin-4-one.
What is the SMILES notation for 5-bromo-6-chloro-3-pentan-2-ylpyrimidin-4-one?
The canonical SMILES for 5-bromo-6-chloro-3-pentan-2-ylpyrimidin-4-one is CCCC(C)n1cnc(Cl)c(Br)c1=O.
What is the InChIKey of 5-bromo-6-chloro-3-pentan-2-ylpyrimidin-4-one?
The InChIKey is GITZTOCIEDGEOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrClN2O/c1-3-4-6(2)13-5-12-8(11)7(10)9(13)14/h5-6H,3-4H2,1-2H3.
What are the key properties of 5-bromo-6-chloro-3-pentan-2-ylpyrimidin-4-one?
5-bromo-6-chloro-3-pentan-2-ylpyrimidin-4-one has a molecular weight of 279.56 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-chloro-3-pentan-2-ylpyrimidin-4-one is sourced from PubChem (CID 107885730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).