2,2,2-trichloro-1-(2-methylpyrimidin-5-yl)ethanone

C7H5Cl3N2O — CID 57220184

IUPAC2,2,2-trichloro-1-(2-methylpyrimidin-5-yl)ethanone
SMILESCc1ncc(C(=O)C(Cl)(Cl)Cl)cn1
InChIInChI=1S/C7H5Cl3N2O/c1-4-11-2-5(3-12-4)6(13)7(8,9)10/h2-3H,1H3
InChIKeyNIMFLZCQFZPXEY-UHFFFAOYSA-N
MW239.49 g/mol
LogP2.34
Rot. Bonds1

About 2,2,2-trichloro-1-(2-methylpyrimidin-5-yl)ethanone

2,2,2-trichloro-1-(2-methylpyrimidin-5-yl)ethanone (PubChem CID 57220184) has the molecular formula C7H5Cl3N2O and a molecular weight of 239.49 g/mol. Its IUPAC name is 2,2,2-trichloro-1-(2-methylpyrimidin-5-yl)ethanone.

Molecular Properties

Compound Name2,2,2-trichloro-1-(2-methylpyrimidin-5-yl)ethanone
PubChem CID57220184
Molecular FormulaC7H5Cl3N2O
Molecular Weight239.49 g/mol
Exact Mass237.95
IUPAC Name2,2,2-trichloro-1-(2-methylpyrimidin-5-yl)ethanone
SMILESCc1ncc(C(=O)C(Cl)(Cl)Cl)cn1
InChIInChI=1S/C7H5Cl3N2O/c1-4-11-2-5(3-12-4)6(13)7(8,9)10/h2-3H,1H3
InChIKeyNIMFLZCQFZPXEY-UHFFFAOYSA-N
XLogP2.34
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.49
LogP ≤ 52.34
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

iodo 2-methylpyrimidine-5-carboxylate
CID 147193556
2,2,2-trichloro-1-(4-chloro-3,5-dimethylphenyl)ethanone
CID 146005570
2-amino-1-(2-methylpyrimidin-5-yl)ethanone
CID 82594840
2,2,2-trichloro-1-(1-propan-2-ylpyrazol-4-yl)ethanone
CID 56760728
(2-methylpyrimidin-5-yl)-piperazin-1-ylmethanone
CID 82507134
(2-methylpyrimidin-5-yl)-pyrrolidin-1-ylmethanone
CID 89084134
(E)-2-acetyl-3-(2-methylpyrimidin-5-yl)but-2-enal
CID 146590347
1-[4-(2-methylpyrimidin-5-yl)phenyl]ethanone
CID 105465962
2-(2-methylpyrimidin-5-yl)acetohydrazide
CID 46705518
4-(methylamino)-1-(2-methylpyrimidin-5-yl)butan-1-one
CID 83818309
N'-hydroxy-2-methylpyrimidine-5-carboximidamide
CID 177352508
2-chloro-1-[4-(2-chloroethoxy)phenyl]-2-methylpropan-1-one
CID 163215959

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloro-1-(2-methylpyrimidin-5-yl)ethanone?
The IUPAC name of 2,2,2-trichloro-1-(2-methylpyrimidin-5-yl)ethanone (CID 57220184) is 2,2,2-trichloro-1-(2-methylpyrimidin-5-yl)ethanone.
What is the SMILES notation for 2,2,2-trichloro-1-(2-methylpyrimidin-5-yl)ethanone?
The canonical SMILES for 2,2,2-trichloro-1-(2-methylpyrimidin-5-yl)ethanone is Cc1ncc(C(=O)C(Cl)(Cl)Cl)cn1.
What is the InChIKey of 2,2,2-trichloro-1-(2-methylpyrimidin-5-yl)ethanone?
The InChIKey is NIMFLZCQFZPXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5Cl3N2O/c1-4-11-2-5(3-12-4)6(13)7(8,9)10/h2-3H,1H3.
What are the key properties of 2,2,2-trichloro-1-(2-methylpyrimidin-5-yl)ethanone?
2,2,2-trichloro-1-(2-methylpyrimidin-5-yl)ethanone has a molecular weight of 239.49 g/mol, XLogP of 2.34, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloro-1-(2-methylpyrimidin-5-yl)ethanone is sourced from PubChem (CID 57220184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).