2-(3-bromo-4-methylphenyl)-4-methyl-1H-pyrimidin-6-one

C12H11BrN2O — CID 136701853

IUPAC2-(3-bromo-4-methylphenyl)-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(-c2ccc(C)c(Br)c2)n1
InChIInChI=1S/C12H11BrN2O/c1-7-3-4-9(6-10(7)13)12-14-8(2)5-11(16)15-12/h3-6H,1-2H3,(H,14,15,16)
InChIKeyJQVNKVAQOYAMRA-UHFFFAOYSA-N
MW279.14 g/mol
LogP2.82
Rot. Bonds1

About 2-(3-bromo-4-methylphenyl)-4-methyl-1H-pyrimidin-6-one

2-(3-bromo-4-methylphenyl)-4-methyl-1H-pyrimidin-6-one (PubChem CID 136701853) has the molecular formula C12H11BrN2O and a molecular weight of 279.14 g/mol. Its IUPAC name is 2-(3-bromo-4-methylphenyl)-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(3-bromo-4-methylphenyl)-4-methyl-1H-pyrimidin-6-one
PubChem CID136701853
Molecular FormulaC12H11BrN2O
Molecular Weight279.14 g/mol
Exact Mass278.01
IUPAC Name2-(3-bromo-4-methylphenyl)-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(-c2ccc(C)c(Br)c2)n1
InChIInChI=1S/C12H11BrN2O/c1-7-3-4-9(6-10(7)13)12-14-8(2)5-11(16)15-12/h3-6H,1-2H3,(H,14,15,16)
InChIKeyJQVNKVAQOYAMRA-UHFFFAOYSA-N
XLogP2.82
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.14
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-methylphenyl)-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-(3-bromo-4-methylphenyl)-4-methyl-1H-pyrimidin-6-one (CID 136701853) is 2-(3-bromo-4-methylphenyl)-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(3-bromo-4-methylphenyl)-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(3-bromo-4-methylphenyl)-4-methyl-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(-c2ccc(C)c(Br)c2)n1.
What is the InChIKey of 2-(3-bromo-4-methylphenyl)-4-methyl-1H-pyrimidin-6-one?
The InChIKey is JQVNKVAQOYAMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O/c1-7-3-4-9(6-10(7)13)12-14-8(2)5-11(16)15-12/h3-6H,1-2H3,(H,14,15,16).
What are the key properties of 2-(3-bromo-4-methylphenyl)-4-methyl-1H-pyrimidin-6-one?
2-(3-bromo-4-methylphenyl)-4-methyl-1H-pyrimidin-6-one has a molecular weight of 279.14 g/mol, XLogP of 2.82, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-methylphenyl)-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136701853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).