1-[4-(5-bromo-2-methoxyphenyl)pyrimidin-2-yl]ethanone

C13H11BrN2O2 — CID 116901461

IUPAC1-[4-(5-bromo-2-methoxyphenyl)pyrimidin-2-yl]ethanone
SMILESCOc1ccc(Br)cc1-c1ccnc(C(C)=O)n1
InChIInChI=1S/C13H11BrN2O2/c1-8(17)13-15-6-5-11(16-13)10-7-9(14)3-4-12(10)18-2/h3-7H,1-2H3
InChIKeyHINATXGMTHTACO-UHFFFAOYSA-N
MW307.15 g/mol
LogP3.12
Rot. Bonds3

About 1-[4-(5-bromo-2-methoxyphenyl)pyrimidin-2-yl]ethanone

1-[4-(5-bromo-2-methoxyphenyl)pyrimidin-2-yl]ethanone (PubChem CID 116901461) has the molecular formula C13H11BrN2O2 and a molecular weight of 307.15 g/mol. Its IUPAC name is 1-[4-(5-bromo-2-methoxyphenyl)pyrimidin-2-yl]ethanone.

Molecular Properties

Compound Name1-[4-(5-bromo-2-methoxyphenyl)pyrimidin-2-yl]ethanone
PubChem CID116901461
Molecular FormulaC13H11BrN2O2
Molecular Weight307.15 g/mol
Exact Mass306.00
IUPAC Name1-[4-(5-bromo-2-methoxyphenyl)pyrimidin-2-yl]ethanone
SMILESCOc1ccc(Br)cc1-c1ccnc(C(C)=O)n1
InChIInChI=1S/C13H11BrN2O2/c1-8(17)13-15-6-5-11(16-13)10-7-9(14)3-4-12(10)18-2/h3-7H,1-2H3
InChIKeyHINATXGMTHTACO-UHFFFAOYSA-N
XLogP3.12
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.15
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-(5-bromo-2-methoxyphenyl)pyrimidin-2-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(5-fluoro-2-methoxyphenyl)pyrimidin-2-yl]ethanone
CID 116901449
1-[4-(5-bromo-2-methoxyphenyl)pyrimidin-2-yl]propan-2-one
CID 116901573
1-[4-(2,4-dimethoxyphenyl)pyrimidin-2-yl]ethanone
CID 116901463
4-(5-bromo-2-methoxyphenyl)pyrimidine-2-carbaldehyde
CID 116900212
1-[4-(4-methoxy-3-methylphenyl)pyrimidin-2-yl]ethanone
CID 116901442
1-[4-(5-bromo-2-methoxyphenyl)-1,3-thiazol-2-yl]ethanone
CID 82308937
6-(5-bromo-2-methoxyphenyl)pyridine-2-carboxylic acid
CID 24730144
4-(5-bromo-2-methylphenyl)pyrimidine-2-carboxylic acid
CID 116899778
3-[4-(5-bromo-2-methoxyphenyl)pyrimidin-2-yl]cyclobutan-1-amine
CID 116899170
1-(5-bromo-2-methoxyphenyl)ethanone
CID 2757029
1-[4-(2-methoxy-5-methylphenyl)pyrimidin-2-yl]propan-2-one
CID 116901561
4-(2,4-dimethoxyphenyl)pyrimidine-2-carboxamide
CID 116904018

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-bromo-2-methoxyphenyl)pyrimidin-2-yl]ethanone?
The IUPAC name of 1-[4-(5-bromo-2-methoxyphenyl)pyrimidin-2-yl]ethanone (CID 116901461) is 1-[4-(5-bromo-2-methoxyphenyl)pyrimidin-2-yl]ethanone.
What is the SMILES notation for 1-[4-(5-bromo-2-methoxyphenyl)pyrimidin-2-yl]ethanone?
The canonical SMILES for 1-[4-(5-bromo-2-methoxyphenyl)pyrimidin-2-yl]ethanone is COc1ccc(Br)cc1-c1ccnc(C(C)=O)n1.
What is the InChIKey of 1-[4-(5-bromo-2-methoxyphenyl)pyrimidin-2-yl]ethanone?
The InChIKey is HINATXGMTHTACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O2/c1-8(17)13-15-6-5-11(16-13)10-7-9(14)3-4-12(10)18-2/h3-7H,1-2H3.
What are the key properties of 1-[4-(5-bromo-2-methoxyphenyl)pyrimidin-2-yl]ethanone?
1-[4-(5-bromo-2-methoxyphenyl)pyrimidin-2-yl]ethanone has a molecular weight of 307.15 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-bromo-2-methoxyphenyl)pyrimidin-2-yl]ethanone is sourced from PubChem (CID 116901461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).