1-[4-(5-bromo-2-methylphenyl)pyrimidin-2-yl]propan-2-one

C14H13BrN2O — CID 116901604

IUPAC1-[4-(5-bromo-2-methylphenyl)pyrimidin-2-yl]propan-2-one
SMILESCC(=O)Cc1nccc(-c2cc(Br)ccc2C)n1
InChIInChI=1S/C14H13BrN2O/c1-9-3-4-11(15)8-12(9)13-5-6-16-14(17-13)7-10(2)18/h3-6,8H,7H2,1-2H3
InChIKeyPJLYDXRTHNLNGW-UHFFFAOYSA-N
MW305.18 g/mol
LogP3.35
Rot. Bonds3

About 1-[4-(5-bromo-2-methylphenyl)pyrimidin-2-yl]propan-2-one

1-[4-(5-bromo-2-methylphenyl)pyrimidin-2-yl]propan-2-one (PubChem CID 116901604) has the molecular formula C14H13BrN2O and a molecular weight of 305.18 g/mol. Its IUPAC name is 1-[4-(5-bromo-2-methylphenyl)pyrimidin-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[4-(5-bromo-2-methylphenyl)pyrimidin-2-yl]propan-2-one
PubChem CID116901604
Molecular FormulaC14H13BrN2O
Molecular Weight305.18 g/mol
Exact Mass304.02
IUPAC Name1-[4-(5-bromo-2-methylphenyl)pyrimidin-2-yl]propan-2-one
SMILESCC(=O)Cc1nccc(-c2cc(Br)ccc2C)n1
InChIInChI=1S/C14H13BrN2O/c1-9-3-4-11(15)8-12(9)13-5-6-16-14(17-13)7-10(2)18/h3-6,8H,7H2,1-2H3
InChIKeyPJLYDXRTHNLNGW-UHFFFAOYSA-N
XLogP3.35
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.18
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(5-bromo-2-methoxyphenyl)pyrimidin-2-yl]propan-2-one
CID 116901573
4-(5-bromo-2-methylphenyl)pyrimidine-2-carboxylic acid
CID 116899778
N-[[4-(5-bromo-2-methylphenyl)pyrimidin-2-yl]methyl]cyclopropanamine
CID 116898658
methyl 2-[4-(2,5-dimethylphenyl)pyrimidin-2-yl]acetate
CID 116901184
1-[4-(2-methoxy-5-methylphenyl)pyrimidin-2-yl]propan-2-one
CID 116901561
1-[4-(4-fluorophenyl)pyrimidin-2-yl]propan-2-one
CID 116901555
3-[4-(5-bromo-2-methylphenyl)pyrimidin-2-yl]butan-1-amine
CID 116898221
1-[1-[4-(5-bromo-2-methylphenyl)pyrimidin-2-yl]cyclopropyl]-N-methylmethanamine
CID 116902605
ethyl 2-(5-bromo-2-methylphenyl)pyrimidine-4-carboxylate
CID 112751700
2-[4-(2,3,5,6-tetramethylphenyl)pyrimidin-2-yl]acetic acid
CID 82488194
1-(4-propylpyrimidin-2-yl)propan-2-one
CID 116901542
1-[4-(5-bromo-2-methoxyphenyl)pyrimidin-2-yl]ethanone
CID 116901461

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-bromo-2-methylphenyl)pyrimidin-2-yl]propan-2-one?
The IUPAC name of 1-[4-(5-bromo-2-methylphenyl)pyrimidin-2-yl]propan-2-one (CID 116901604) is 1-[4-(5-bromo-2-methylphenyl)pyrimidin-2-yl]propan-2-one.
What is the SMILES notation for 1-[4-(5-bromo-2-methylphenyl)pyrimidin-2-yl]propan-2-one?
The canonical SMILES for 1-[4-(5-bromo-2-methylphenyl)pyrimidin-2-yl]propan-2-one is CC(=O)Cc1nccc(-c2cc(Br)ccc2C)n1.
What is the InChIKey of 1-[4-(5-bromo-2-methylphenyl)pyrimidin-2-yl]propan-2-one?
The InChIKey is PJLYDXRTHNLNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O/c1-9-3-4-11(15)8-12(9)13-5-6-16-14(17-13)7-10(2)18/h3-6,8H,7H2,1-2H3.
What are the key properties of 1-[4-(5-bromo-2-methylphenyl)pyrimidin-2-yl]propan-2-one?
1-[4-(5-bromo-2-methylphenyl)pyrimidin-2-yl]propan-2-one has a molecular weight of 305.18 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-bromo-2-methylphenyl)pyrimidin-2-yl]propan-2-one is sourced from PubChem (CID 116901604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).