3-[(3-bromo-4-methoxyphenyl)methyl]-6-methylpyrimidin-4-one

C13H13BrN2O2 — CID 54970847

IUPAC3-[(3-bromo-4-methoxyphenyl)methyl]-6-methylpyrimidin-4-one
SMILESCOc1ccc(Cn2cnc(C)cc2=O)cc1Br
InChIInChI=1S/C13H13BrN2O2/c1-9-5-13(17)16(8-15-9)7-10-3-4-12(18-2)11(14)6-10/h3-6,8H,7H2,1-2H3
InChIKeyHZGBEVHLJKZMSD-UHFFFAOYSA-N
MW309.16 g/mol
LogP2.37
Rot. Bonds3

About 3-[(3-bromo-4-methoxyphenyl)methyl]-6-methylpyrimidin-4-one

3-[(3-bromo-4-methoxyphenyl)methyl]-6-methylpyrimidin-4-one (PubChem CID 54970847) has the molecular formula C13H13BrN2O2 and a molecular weight of 309.16 g/mol. Its IUPAC name is 3-[(3-bromo-4-methoxyphenyl)methyl]-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[(3-bromo-4-methoxyphenyl)methyl]-6-methylpyrimidin-4-one
PubChem CID54970847
Molecular FormulaC13H13BrN2O2
Molecular Weight309.16 g/mol
Exact Mass308.02
IUPAC Name3-[(3-bromo-4-methoxyphenyl)methyl]-6-methylpyrimidin-4-one
SMILESCOc1ccc(Cn2cnc(C)cc2=O)cc1Br
InChIInChI=1S/C13H13BrN2O2/c1-9-5-13(17)16(8-15-9)7-10-3-4-12(18-2)11(14)6-10/h3-6,8H,7H2,1-2H3
InChIKeyHZGBEVHLJKZMSD-UHFFFAOYSA-N
XLogP2.37
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-bromo-4-methoxyphenyl)methyl]quinazolin-4-one
CID 9138174
1-[(3-bromo-4-methoxyphenyl)methyl]-6-methylpyridin-2-one
CID 54970751
1-[(3-bromo-4-methoxyphenyl)methyl]-2-oxopyridine-4-carboxylic acid
CID 82901962
5-[(3-bromo-4-methoxyphenyl)methyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one
CID 17408906
methyl 4-[(4-methyl-6-oxopyrimidin-1-yl)methyl]benzoate
CID 61224361
4-methoxy-3-[(4-methyl-6-oxopyrimidin-1-yl)methyl]benzoic acid
CID 62024053
1-[(3-bromo-4-methoxyphenyl)methyl]-5-fluoropyrimidine-2,4-dione
CID 3050978
1-[(3-bromo-4-methoxyphenyl)methyl]-5-(trifluoromethyl)pyridin-2-one
CID 60673927
1-[(3-bromo-4-methoxyphenyl)methyl]pyridin-4-one
CID 55127426
3-[(3-fluorophenyl)methyl]-6-methylpyrimidin-4-one
CID 95921531
3-[[3-(aminomethyl)-4-fluorophenyl]methyl]-6-methylpyrimidin-4-one
CID 114012012
1-[(3-bromo-4-methoxyphenyl)methyl]quinoxalin-2-one
CID 9353521

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-4-methoxyphenyl)methyl]-6-methylpyrimidin-4-one?
The IUPAC name of 3-[(3-bromo-4-methoxyphenyl)methyl]-6-methylpyrimidin-4-one (CID 54970847) is 3-[(3-bromo-4-methoxyphenyl)methyl]-6-methylpyrimidin-4-one.
What is the SMILES notation for 3-[(3-bromo-4-methoxyphenyl)methyl]-6-methylpyrimidin-4-one?
The canonical SMILES for 3-[(3-bromo-4-methoxyphenyl)methyl]-6-methylpyrimidin-4-one is COc1ccc(Cn2cnc(C)cc2=O)cc1Br.
What is the InChIKey of 3-[(3-bromo-4-methoxyphenyl)methyl]-6-methylpyrimidin-4-one?
The InChIKey is HZGBEVHLJKZMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2/c1-9-5-13(17)16(8-15-9)7-10-3-4-12(18-2)11(14)6-10/h3-6,8H,7H2,1-2H3.
What are the key properties of 3-[(3-bromo-4-methoxyphenyl)methyl]-6-methylpyrimidin-4-one?
3-[(3-bromo-4-methoxyphenyl)methyl]-6-methylpyrimidin-4-one has a molecular weight of 309.16 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-4-methoxyphenyl)methyl]-6-methylpyrimidin-4-one is sourced from PubChem (CID 54970847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).