2-bromo-1-(6-methylpyrimidin-4-yl)ethanone

C7H7BrN2O — CID 160890814

IUPAC2-bromo-1-(6-methylpyrimidin-4-yl)ethanone
SMILESCc1cc(C(=O)CBr)ncn1
InChIInChI=1S/C7H7BrN2O/c1-5-2-6(7(11)3-8)10-4-9-5/h2,4H,3H2,1H3
InChIKeySOFZRRRGAXKEMD-UHFFFAOYSA-N
MW215.05 g/mol
LogP1.36
Rot. Bonds2

About 2-bromo-1-(6-methylpyrimidin-4-yl)ethanone

2-bromo-1-(6-methylpyrimidin-4-yl)ethanone (PubChem CID 160890814) has the molecular formula C7H7BrN2O and a molecular weight of 215.05 g/mol. Its IUPAC name is 2-bromo-1-(6-methylpyrimidin-4-yl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(6-methylpyrimidin-4-yl)ethanone
PubChem CID160890814
Molecular FormulaC7H7BrN2O
Molecular Weight215.05 g/mol
Exact Mass213.97
IUPAC Name2-bromo-1-(6-methylpyrimidin-4-yl)ethanone
SMILESCc1cc(C(=O)CBr)ncn1
InChIInChI=1S/C7H7BrN2O/c1-5-2-6(7(11)3-8)10-4-9-5/h2,4H,3H2,1H3
InChIKeySOFZRRRGAXKEMD-UHFFFAOYSA-N
XLogP1.36
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.05
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-(6-methylpyrimidin-4-yl)-4-oxobutanoic acid
CID 82401455
3-(6-methylpyrimidin-4-yl)-3-oxopropanal
CID 55266139
6-methyl-N-propylpyrimidine-4-carboxamide
CID 110847771
N'-acetyl-6-methylpyrimidine-4-carbohydrazide
CID 142352273
N-methoxy-N,6-dimethylpyrimidine-4-carboxamide
CID 121395327
2-bromo-1-(4-fluoro-2-pyridinyl)ethanone
CID 59282949
N-cyclopropyl-6-methylpyrimidine-4-carboxamide
CID 110848002
2-bromo-1-(2-methylpyrimidin-4-yl)ethanone
CID 130867076
1-hydroxy-4,4-dimethyl-1-(6-methylpyrimidin-4-yl)pent-1-en-3-one
CID 154007427
1-(6-acetylpyrimidin-4-yl)propan-1-one
CID 90334226
4-methyl-2-[methyl-(6-methylpyrimidine-4-carbonyl)amino]pentanoic acid
CID 110836313
CID 175435599
CID 175435599

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(6-methylpyrimidin-4-yl)ethanone?
The IUPAC name of 2-bromo-1-(6-methylpyrimidin-4-yl)ethanone (CID 160890814) is 2-bromo-1-(6-methylpyrimidin-4-yl)ethanone.
What is the SMILES notation for 2-bromo-1-(6-methylpyrimidin-4-yl)ethanone?
The canonical SMILES for 2-bromo-1-(6-methylpyrimidin-4-yl)ethanone is Cc1cc(C(=O)CBr)ncn1.
What is the InChIKey of 2-bromo-1-(6-methylpyrimidin-4-yl)ethanone?
The InChIKey is SOFZRRRGAXKEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrN2O/c1-5-2-6(7(11)3-8)10-4-9-5/h2,4H,3H2,1H3.
What are the key properties of 2-bromo-1-(6-methylpyrimidin-4-yl)ethanone?
2-bromo-1-(6-methylpyrimidin-4-yl)ethanone has a molecular weight of 215.05 g/mol, XLogP of 1.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(6-methylpyrimidin-4-yl)ethanone is sourced from PubChem (CID 160890814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).