1-[2-(4-bromo-2-methylphenyl)-4-methylpyrimidin-5-yl]ethanone

C14H13BrN2O — CID 103083927

IUPAC1-[2-(4-bromo-2-methylphenyl)-4-methylpyrimidin-5-yl]ethanone
SMILESCC(=O)c1cnc(-c2ccc(Br)cc2C)nc1C
InChIInChI=1S/C14H13BrN2O/c1-8-6-11(15)4-5-12(8)14-16-7-13(10(3)18)9(2)17-14/h4-7H,1-3H3
InChIKeyGFONHWQXDVTCFR-UHFFFAOYSA-N
MW305.18 g/mol
LogP3.73
Rot. Bonds2

About 1-[2-(4-bromo-2-methylphenyl)-4-methylpyrimidin-5-yl]ethanone

1-[2-(4-bromo-2-methylphenyl)-4-methylpyrimidin-5-yl]ethanone (PubChem CID 103083927) has the molecular formula C14H13BrN2O and a molecular weight of 305.18 g/mol. Its IUPAC name is 1-[2-(4-bromo-2-methylphenyl)-4-methylpyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-(4-bromo-2-methylphenyl)-4-methylpyrimidin-5-yl]ethanone
PubChem CID103083927
Molecular FormulaC14H13BrN2O
Molecular Weight305.18 g/mol
Exact Mass304.02
IUPAC Name1-[2-(4-bromo-2-methylphenyl)-4-methylpyrimidin-5-yl]ethanone
SMILESCC(=O)c1cnc(-c2ccc(Br)cc2C)nc1C
InChIInChI=1S/C14H13BrN2O/c1-8-6-11(15)4-5-12(8)14-16-7-13(10(3)18)9(2)17-14/h4-7H,1-3H3
InChIKeyGFONHWQXDVTCFR-UHFFFAOYSA-N
XLogP3.73
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.18
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromo-2-methylphenyl)-4-methylpyrimidine-5-carboxylic acid
CID 103083703
1-[2-(2-methoxy-4-methylphenyl)-4-methylpyrimidin-5-yl]ethanone
CID 106793219
2-(2-bromo-4-methylphenyl)-4-methylpyrimidine-5-carboxylic acid
CID 107915347
2-(2-bromo-5-fluorophenyl)-4-methylpyrimidine-5-carboxylic acid
CID 107923912
1-(2-iodo-4-methylpyrimidin-5-yl)ethanone
CID 133054602
1-[2-(3-ethoxyphenyl)-4-methylpyrimidin-5-yl]ethanone
CID 62771715
3-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one
CID 103084052
tert-butyl 2-(4-bromo-2-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 118174453
N-[[2-(4-bromo-2-methylphenyl)pyrimidin-4-yl]methyl]ethanamine
CID 103083929
5-bromo-2-(4-fluoro-2-methylphenyl)pyrimidine-4-carboxylic acid
CID 106512106
1-(2-tert-butyl-4-methylpyrimidin-5-yl)ethanone
CID 62771539
[3-(4-bromo-2-methylphenyl)-1H-1,2,4-triazol-5-yl]methanol
CID 103084180

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromo-2-methylphenyl)-4-methylpyrimidin-5-yl]ethanone?
The IUPAC name of 1-[2-(4-bromo-2-methylphenyl)-4-methylpyrimidin-5-yl]ethanone (CID 103083927) is 1-[2-(4-bromo-2-methylphenyl)-4-methylpyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[2-(4-bromo-2-methylphenyl)-4-methylpyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[2-(4-bromo-2-methylphenyl)-4-methylpyrimidin-5-yl]ethanone is CC(=O)c1cnc(-c2ccc(Br)cc2C)nc1C.
What is the InChIKey of 1-[2-(4-bromo-2-methylphenyl)-4-methylpyrimidin-5-yl]ethanone?
The InChIKey is GFONHWQXDVTCFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O/c1-8-6-11(15)4-5-12(8)14-16-7-13(10(3)18)9(2)17-14/h4-7H,1-3H3.
What are the key properties of 1-[2-(4-bromo-2-methylphenyl)-4-methylpyrimidin-5-yl]ethanone?
1-[2-(4-bromo-2-methylphenyl)-4-methylpyrimidin-5-yl]ethanone has a molecular weight of 305.18 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromo-2-methylphenyl)-4-methylpyrimidin-5-yl]ethanone is sourced from PubChem (CID 103083927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).