3-[(3-bromophenyl)methyl]-2-methoxy-6-methylpyrimidin-4-one

C13H13BrN2O2 — CID 79374323

IUPAC3-[(3-bromophenyl)methyl]-2-methoxy-6-methylpyrimidin-4-one
SMILESCOc1nc(C)cc(=O)n1Cc1cccc(Br)c1
InChIInChI=1S/C13H13BrN2O2/c1-9-6-12(17)16(13(15-9)18-2)8-10-4-3-5-11(14)7-10/h3-7H,8H2,1-2H3
InChIKeyHLMQJZMCLMHVCQ-UHFFFAOYSA-N
MW309.16 g/mol
LogP2.37
Rot. Bonds3

About 3-[(3-bromophenyl)methyl]-2-methoxy-6-methylpyrimidin-4-one

3-[(3-bromophenyl)methyl]-2-methoxy-6-methylpyrimidin-4-one (PubChem CID 79374323) has the molecular formula C13H13BrN2O2 and a molecular weight of 309.16 g/mol. Its IUPAC name is 3-[(3-bromophenyl)methyl]-2-methoxy-6-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[(3-bromophenyl)methyl]-2-methoxy-6-methylpyrimidin-4-one
PubChem CID79374323
Molecular FormulaC13H13BrN2O2
Molecular Weight309.16 g/mol
Exact Mass308.02
IUPAC Name3-[(3-bromophenyl)methyl]-2-methoxy-6-methylpyrimidin-4-one
SMILESCOc1nc(C)cc(=O)n1Cc1cccc(Br)c1
InChIInChI=1S/C13H13BrN2O2/c1-9-6-12(17)16(13(15-9)18-2)8-10-4-3-5-11(14)7-10/h3-7H,8H2,1-2H3
InChIKeyHLMQJZMCLMHVCQ-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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Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromophenyl)methyl]-2-methoxy-6-methylpyrimidin-4-one?
The IUPAC name of 3-[(3-bromophenyl)methyl]-2-methoxy-6-methylpyrimidin-4-one (CID 79374323) is 3-[(3-bromophenyl)methyl]-2-methoxy-6-methylpyrimidin-4-one.
What is the SMILES notation for 3-[(3-bromophenyl)methyl]-2-methoxy-6-methylpyrimidin-4-one?
The canonical SMILES for 3-[(3-bromophenyl)methyl]-2-methoxy-6-methylpyrimidin-4-one is COc1nc(C)cc(=O)n1Cc1cccc(Br)c1.
What is the InChIKey of 3-[(3-bromophenyl)methyl]-2-methoxy-6-methylpyrimidin-4-one?
The InChIKey is HLMQJZMCLMHVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2/c1-9-6-12(17)16(13(15-9)18-2)8-10-4-3-5-11(14)7-10/h3-7H,8H2,1-2H3.
What are the key properties of 3-[(3-bromophenyl)methyl]-2-methoxy-6-methylpyrimidin-4-one?
3-[(3-bromophenyl)methyl]-2-methoxy-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-bromophenyl)methyl]-2-methoxy-6-methylpyrimidin-4-one is sourced from PubChem (CID 79374323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).