2-bromo-2-(2-chloropyrimidin-4-yl)-1-(3,4-dichlorophenyl)ethanone

C12H6BrCl3N2O — CID 164588869

IUPAC2-bromo-2-(2-chloropyrimidin-4-yl)-1-(3,4-dichlorophenyl)ethanone
SMILESO=C(c1ccc(Cl)c(Cl)c1)C(Br)c1ccnc(Cl)n1
InChIInChI=1S/C12H6BrCl3N2O/c13-10(9-3-4-17-12(16)18-9)11(19)6-1-2-7(14)8(15)5-6/h1-5,10H
InChIKeyUAIBTRBKUJTVCM-UHFFFAOYSA-N
MW380.46 g/mol
LogP4.76
Rot. Bonds3

About 2-bromo-2-(2-chloropyrimidin-4-yl)-1-(3,4-dichlorophenyl)ethanone

2-bromo-2-(2-chloropyrimidin-4-yl)-1-(3,4-dichlorophenyl)ethanone (PubChem CID 164588869) has the molecular formula C12H6BrCl3N2O and a molecular weight of 380.46 g/mol. Its IUPAC name is 2-bromo-2-(2-chloropyrimidin-4-yl)-1-(3,4-dichlorophenyl)ethanone.

Molecular Properties

Compound Name2-bromo-2-(2-chloropyrimidin-4-yl)-1-(3,4-dichlorophenyl)ethanone
PubChem CID164588869
Molecular FormulaC12H6BrCl3N2O
Molecular Weight380.46 g/mol
Exact Mass377.87
IUPAC Name2-bromo-2-(2-chloropyrimidin-4-yl)-1-(3,4-dichlorophenyl)ethanone
SMILESO=C(c1ccc(Cl)c(Cl)c1)C(Br)c1ccnc(Cl)n1
InChIInChI=1S/C12H6BrCl3N2O/c13-10(9-3-4-17-12(16)18-9)11(19)6-1-2-7(14)8(15)5-6/h1-5,10H
InChIKeyUAIBTRBKUJTVCM-UHFFFAOYSA-N
XLogP4.76
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.46
LogP ≤ 54.76
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

[3-[2-bromo-2-(2-chloropyrimidin-4-yl)acetyl]-2-fluorophenyl]carbamic acid
CID 87588655
2-amino-2-(2-chloropyrimidin-4-yl)acetic acid
CID 134264029
(1R)-1-(2-chloropyrimidin-4-yl)ethanol
CID 124566529
(2R,3S)-2,3-dibromo-1-(3,4-dichlorophenyl)-3-phenylpropan-1-one
CID 98068965
N-[3-[(2R)-2-bromo-2-(2-chloropyrimidin-4-yl)acetyl]-2-chlorophenyl]propane-1-sulfonamide
CID 124565725
3-(3,4-dichlorophenyl)-3-oxo-2-pyridin-4-ylpropanenitrile
CID 80525125
1-(3,4-dichlorophenyl)-2-methylbutan-1-one
CID 43344477
2-amino-1-(3,4-dichlorophenyl)-3,3-dimethylbutan-1-one
CID 116611550
3-amino-1-(3,4-dichlorophenyl)-2-methylpropan-1-one
CID 116564611
1-(3,4-dichlorophenyl)-2,2-diethoxyethanone
CID 79495539
methyl 2-amino-3-(3,4-dichlorophenyl)-3-oxopropanoate
CID 68768648
1-(3,4-dichlorophenyl)-2-(hydroxymethyl)-3-methylbutan-1-one
CID 116923350

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-(2-chloropyrimidin-4-yl)-1-(3,4-dichlorophenyl)ethanone?
The IUPAC name of 2-bromo-2-(2-chloropyrimidin-4-yl)-1-(3,4-dichlorophenyl)ethanone (CID 164588869) is 2-bromo-2-(2-chloropyrimidin-4-yl)-1-(3,4-dichlorophenyl)ethanone.
What is the SMILES notation for 2-bromo-2-(2-chloropyrimidin-4-yl)-1-(3,4-dichlorophenyl)ethanone?
The canonical SMILES for 2-bromo-2-(2-chloropyrimidin-4-yl)-1-(3,4-dichlorophenyl)ethanone is O=C(c1ccc(Cl)c(Cl)c1)C(Br)c1ccnc(Cl)n1.
What is the InChIKey of 2-bromo-2-(2-chloropyrimidin-4-yl)-1-(3,4-dichlorophenyl)ethanone?
The InChIKey is UAIBTRBKUJTVCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6BrCl3N2O/c13-10(9-3-4-17-12(16)18-9)11(19)6-1-2-7(14)8(15)5-6/h1-5,10H.
What are the key properties of 2-bromo-2-(2-chloropyrimidin-4-yl)-1-(3,4-dichlorophenyl)ethanone?
2-bromo-2-(2-chloropyrimidin-4-yl)-1-(3,4-dichlorophenyl)ethanone has a molecular weight of 380.46 g/mol, XLogP of 4.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-(2-chloropyrimidin-4-yl)-1-(3,4-dichlorophenyl)ethanone is sourced from PubChem (CID 164588869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).