5-bromo-6-chloro-3-pentylpyrimidin-4-one

C9H12BrClN2O — CID 114583326

IUPAC5-bromo-6-chloro-3-pentylpyrimidin-4-one
SMILESCCCCCn1cnc(Cl)c(Br)c1=O
InChIInChI=1S/C9H12BrClN2O/c1-2-3-4-5-13-6-12-8(11)7(10)9(13)14/h6H,2-5H2,1H3
InChIKeyLEVSNTSYVBKZEK-UHFFFAOYSA-N
MW279.56 g/mol
LogP2.85
Rot. Bonds4

About 5-bromo-6-chloro-3-pentylpyrimidin-4-one

5-bromo-6-chloro-3-pentylpyrimidin-4-one (PubChem CID 114583326) has the molecular formula C9H12BrClN2O and a molecular weight of 279.56 g/mol. Its IUPAC name is 5-bromo-6-chloro-3-pentylpyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-6-chloro-3-pentylpyrimidin-4-one
PubChem CID114583326
Molecular FormulaC9H12BrClN2O
Molecular Weight279.56 g/mol
Exact Mass277.98
IUPAC Name5-bromo-6-chloro-3-pentylpyrimidin-4-one
SMILESCCCCCn1cnc(Cl)c(Br)c1=O
InChIInChI=1S/C9H12BrClN2O/c1-2-3-4-5-13-6-12-8(11)7(10)9(13)14/h6H,2-5H2,1H3
InChIKeyLEVSNTSYVBKZEK-UHFFFAOYSA-N
XLogP2.85
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.56
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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-(3-fluoropropyl)pyrimidin-4-one
CID 114583676
5-Bromo-6-chloro-3-ethylpyrimidin-4-one
CID 15924965
5-Bromo-3-hexyl-6-methylpyrimidin-4-one
CID 66307913
5-Bromo-3-(5-chloropentyl)pyrimidin-4-one
CID 66308688
5-Bromo-3-hexylpyrimidin-4-one
CID 66308697
5-Bromo-3-butyl-6-methylpyrimidin-4-one
CID 66308743
5-Bromo-3-heptylpyrimidin-4-one
CID 66309340
5-Bromo-3-pentylpyrimidin-4-one
CID 66309363
5-Bromo-6-methyl-3-pentylpyrimidin-4-one
CID 66309412
5-Bromo-3-(5-chloropentyl)-6-methylpyrimidin-4-one
CID 66309599
5-Bromo-3-(6-chlorohexyl)pyrimidin-4-one
CID 66309758

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-chloro-3-pentylpyrimidin-4-one?
The IUPAC name of 5-bromo-6-chloro-3-pentylpyrimidin-4-one (CID 114583326) is 5-bromo-6-chloro-3-pentylpyrimidin-4-one.
What is the SMILES notation for 5-bromo-6-chloro-3-pentylpyrimidin-4-one?
The canonical SMILES for 5-bromo-6-chloro-3-pentylpyrimidin-4-one is CCCCCn1cnc(Cl)c(Br)c1=O.
What is the InChIKey of 5-bromo-6-chloro-3-pentylpyrimidin-4-one?
The InChIKey is LEVSNTSYVBKZEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrClN2O/c1-2-3-4-5-13-6-12-8(11)7(10)9(13)14/h6H,2-5H2,1H3.
What are the key properties of 5-bromo-6-chloro-3-pentylpyrimidin-4-one?
5-bromo-6-chloro-3-pentylpyrimidin-4-one has a molecular weight of 279.56 g/mol, XLogP of 2.85, 4 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-pentylpyrimidin-4-one is sourced from PubChem (CID 114583326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).