1-(5-bromo-2-methylpyrimidin-4-yl)ethanone

C7H7BrN2O — CID 83886527

IUPAC1-(5-bromo-2-methylpyrimidin-4-yl)ethanone
SMILESCC(=O)c1nc(C)ncc1Br
InChIInChI=1S/C7H7BrN2O/c1-4(11)7-6(8)3-9-5(2)10-7/h3H,1-2H3
InChIKeyJFOFQAGESWCKCW-UHFFFAOYSA-N
MW215.05 g/mol
LogP1.75
Rot. Bonds1

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

1-(5-bromo-2-methylpyrimidin-4-yl)ethanone (PubChem CID 83886527) has the molecular formula C7H7BrN2O and a molecular weight of 215.05 g/mol. Its IUPAC name is 1-(5-bromo-2-methylpyrimidin-4-yl)ethanone.

Molecular Properties

Compound Name1-(5-bromo-2-methylpyrimidin-4-yl)ethanone
PubChem CID83886527
Molecular FormulaC7H7BrN2O
Molecular Weight215.05 g/mol
Exact Mass213.97
IUPAC Name1-(5-bromo-2-methylpyrimidin-4-yl)ethanone
SMILESCC(=O)c1nc(C)ncc1Br
InChIInChI=1S/C7H7BrN2O/c1-4(11)7-6(8)3-9-5(2)10-7/h3H,1-2H3
InChIKeyJFOFQAGESWCKCW-UHFFFAOYSA-N
XLogP1.75
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.05
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-2,4-dimethylpyrimidine;ethane
CID 155723230
(5-bromo-2-methylpyrimidin-4-yl) ethyl carbonate
CID 23177790
methyl 5-amino-2-methylpyrimidine-4-carboxylate
CID 84717183
5-bromo-N-(2-cyanoethyl)-N-(cyclopropylmethyl)-2-methylpyrimidine-4-carboxamide
CID 86802467
5-bromo-4-ethyl-2-methylpyrimidine;ethane
CID 162730245
1-(3-acetylpyrazin-2-yl)ethanone
CID 22166162
ethane;methyl 2,5-dimethylpyrimidine-4-carboxylate
CID 145450244
(5-bromo-2-methylpyrimidin-4-yl)methanamine
CID 82506310
1-(6-bromo-3,5-dimethyl-2-pyridinyl)ethanone
CID 84820064
1-(3-bromopyrazin-2-yl)ethanone
CID 154466842
5-bromo-N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-2-methylpyrimidine-4-carboxamide
CID 166405393
1-[4-(fluoromethyl)-2-methylpyrimidin-5-yl]ethanone
CID 176600159

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methylpyrimidin-4-yl)ethanone?
The IUPAC name of 1-(5-bromo-2-methylpyrimidin-4-yl)ethanone (CID 83886527) is 1-(5-bromo-2-methylpyrimidin-4-yl)ethanone.
What is the SMILES notation for 1-(5-bromo-2-methylpyrimidin-4-yl)ethanone?
The canonical SMILES for 1-(5-bromo-2-methylpyrimidin-4-yl)ethanone is CC(=O)c1nc(C)ncc1Br.
What is the InChIKey of 1-(5-bromo-2-methylpyrimidin-4-yl)ethanone?
The InChIKey is JFOFQAGESWCKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrN2O/c1-4(11)7-6(8)3-9-5(2)10-7/h3H,1-2H3.
What are the key properties of 1-(5-bromo-2-methylpyrimidin-4-yl)ethanone?
1-(5-bromo-2-methylpyrimidin-4-yl)ethanone has a molecular weight of 215.05 g/mol, XLogP of 1.75, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methylpyrimidin-4-yl)ethanone is sourced from PubChem (CID 83886527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).