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

C12H11BrN2O — CID 66308961

IUPAC3-benzyl-5-bromo-6-methylpyrimidin-4-one
SMILESCc1ncn(Cc2ccccc2)c(=O)c1Br
InChIInChI=1S/C12H11BrN2O/c1-9-11(13)12(16)15(8-14-9)7-10-5-3-2-4-6-10/h2-6,8H,7H2,1H3
InChIKeyIFHXXJACZQCYAJ-UHFFFAOYSA-N
MW279.14 g/mol
LogP2.36
Rot. Bonds2

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

3-benzyl-5-bromo-6-methylpyrimidin-4-one (PubChem CID 66308961) has the molecular formula C12H11BrN2O and a molecular weight of 279.14 g/mol. Its IUPAC name is 3-benzyl-5-bromo-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-benzyl-5-bromo-6-methylpyrimidin-4-one
PubChem CID66308961
Molecular FormulaC12H11BrN2O
Molecular Weight279.14 g/mol
Exact Mass278.01
IUPAC Name3-benzyl-5-bromo-6-methylpyrimidin-4-one
SMILESCc1ncn(Cc2ccccc2)c(=O)c1Br
InChIInChI=1S/C12H11BrN2O/c1-9-11(13)12(16)15(8-14-9)7-10-5-3-2-4-6-10/h2-6,8H,7H2,1H3
InChIKeyIFHXXJACZQCYAJ-UHFFFAOYSA-N
XLogP2.36
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.14
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-6-methyl-3-(pyridin-3-ylmethyl)pyrimidin-4-one
CID 66308769
5-bromo-6-methyl-3-[(1-phenylpyrazol-4-yl)methyl]pyrimidin-4-one
CID 66308350
5-bromo-3-[(3,4-dichlorophenyl)methyl]-6-methylpyrimidin-4-one
CID 66308965
3-benzyl-6-methyl-5-propan-2-ylpyrimidin-4-one
CID 141080903
4-[(5-bromo-4-methyl-6-oxopyrimidin-1-yl)methyl]benzohydrazide
CID 66310700
N-benzyl-2-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)acetamide
CID 66309191
5-bromo-3-[(3-bromothiophen-2-yl)methyl]-6-methylpyrimidin-4-one
CID 66310030
2-[(5-bromo-4-methyl-6-oxopyrimidin-1-yl)methyl]benzonitrile
CID 66309611
5-bromo-3-[(5-bromothiophen-2-yl)methyl]-6-methylpyrimidin-4-one
CID 66309812
5-bromo-3-[(2-hydrazinyl-4-pyridinyl)methyl]-6-methylpyrimidin-4-one
CID 66310265
3-(1-benzothiophen-3-ylmethyl)-5-bromo-6-methylpyrimidin-4-one
CID 66308556
5-bromo-3-[(4-bromophenyl)methyl]-6-phenylmethoxypyrimidin-4-one
CID 21090138

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-bromo-6-methylpyrimidin-4-one?
The IUPAC name of 3-benzyl-5-bromo-6-methylpyrimidin-4-one (CID 66308961) is 3-benzyl-5-bromo-6-methylpyrimidin-4-one.
What is the SMILES notation for 3-benzyl-5-bromo-6-methylpyrimidin-4-one?
The canonical SMILES for 3-benzyl-5-bromo-6-methylpyrimidin-4-one is Cc1ncn(Cc2ccccc2)c(=O)c1Br.
What is the InChIKey of 3-benzyl-5-bromo-6-methylpyrimidin-4-one?
The InChIKey is IFHXXJACZQCYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O/c1-9-11(13)12(16)15(8-14-9)7-10-5-3-2-4-6-10/h2-6,8H,7H2,1H3.
What are the key properties of 3-benzyl-5-bromo-6-methylpyrimidin-4-one?
3-benzyl-5-bromo-6-methylpyrimidin-4-one has a molecular weight of 279.14 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-bromo-6-methylpyrimidin-4-one is sourced from PubChem (CID 66308961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).