5-bromo-3-butyl-6-methylpyrimidin-4-one

C9H13BrN2O — CID 66308743

IUPAC5-bromo-3-butyl-6-methylpyrimidin-4-one
SMILESCCCCn1cnc(C)c(Br)c1=O
InChIInChI=1S/C9H13BrN2O/c1-3-4-5-12-6-11-7(2)8(10)9(12)13/h6H,3-5H2,1-2H3
InChIKeyXQYCVWDWKWUTCH-UHFFFAOYSA-N
MW245.12 g/mol
LogP2.11
Rot. Bonds3

About 5-bromo-3-butyl-6-methylpyrimidin-4-one

5-bromo-3-butyl-6-methylpyrimidin-4-one (PubChem CID 66308743) has the molecular formula C9H13BrN2O and a molecular weight of 245.12 g/mol. Its IUPAC name is 5-bromo-3-butyl-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-butyl-6-methylpyrimidin-4-one
PubChem CID66308743
Molecular FormulaC9H13BrN2O
Molecular Weight245.12 g/mol
Exact Mass244.02
IUPAC Name5-bromo-3-butyl-6-methylpyrimidin-4-one
SMILESCCCCn1cnc(C)c(Br)c1=O
InChIInChI=1S/C9H13BrN2O/c1-3-4-5-12-6-11-7(2)8(10)9(12)13/h6H,3-5H2,1-2H3
InChIKeyXQYCVWDWKWUTCH-UHFFFAOYSA-N
XLogP2.11
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.12
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Bromacil, sodium salt
CID 23711832
5-Bromo-3-pentan-3-yl-6-(trifluoromethyl)pyrimidin-4-one
CID 21510760
5-Bromo-3-cyclobutyl-6-(trifluoromethyl)pyrimidin-4-one
CID 21510811
5-Bromo-3-ethyl-6-(trifluoromethyl)-3,4-dihydropyrimidin-4-one
CID 156479955
5-Bromo-6-methyl-3-(2,2,2-trifluoroethyl)pyrimidin-4-one
CID 66308335
5-Bromo-3-(2,2-difluoroethyl)-6-methyl-3,4-dihydropyrimidin-4-one
CID 66310885
5-Bromo-6-methyl-3-(3,3,3-trifluoropropyl)pyrimidin-4-one
CID 66310899
5-Bromo-3-(2-fluoroethyl)-6-methylpyrimidin-4-one
CID 80694319
5-Bromo-3-(3-fluoropropyl)-6-methylpyrimidin-4-one
CID 81113543
5-Bromo-6-methyl-3-(4,4,4-trifluorobutyl)pyrimidin-4-one
CID 115517828
5-Bromo-3-(3-fluorobutyl)pyrimidin-4-one
CID 130834379
5-Bromo-6-(difluoromethyl)-3-(2-methylpropyl)-3,4-dihydropyrimidin-4-one
CID 165470582

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-butyl-6-methylpyrimidin-4-one?
The IUPAC name of 5-bromo-3-butyl-6-methylpyrimidin-4-one (CID 66308743) is 5-bromo-3-butyl-6-methylpyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-butyl-6-methylpyrimidin-4-one?
The canonical SMILES for 5-bromo-3-butyl-6-methylpyrimidin-4-one is CCCCn1cnc(C)c(Br)c1=O.
What is the InChIKey of 5-bromo-3-butyl-6-methylpyrimidin-4-one?
The InChIKey is XQYCVWDWKWUTCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2O/c1-3-4-5-12-6-11-7(2)8(10)9(12)13/h6H,3-5H2,1-2H3.
What are the key properties of 5-bromo-3-butyl-6-methylpyrimidin-4-one?
5-bromo-3-butyl-6-methylpyrimidin-4-one has a molecular weight of 245.12 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-butyl-6-methylpyrimidin-4-one is sourced from PubChem (CID 66308743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).