1-[4-(3,4-dichlorophenyl)pyrimidin-2-yl]ethanone

C12H8Cl2N2O — CID 116901514

IUPAC1-[4-(3,4-dichlorophenyl)pyrimidin-2-yl]ethanone
SMILESCC(=O)c1nccc(-c2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C12H8Cl2N2O/c1-7(17)12-15-5-4-11(16-12)8-2-3-9(13)10(14)6-8/h2-6H,1H3
InChIKeyLNGNXZXETYGFAI-UHFFFAOYSA-N
MW267.12 g/mol
LogP3.65
Rot. Bonds2

About 1-[4-(3,4-dichlorophenyl)pyrimidin-2-yl]ethanone

1-[4-(3,4-dichlorophenyl)pyrimidin-2-yl]ethanone (PubChem CID 116901514) has the molecular formula C12H8Cl2N2O and a molecular weight of 267.12 g/mol. Its IUPAC name is 1-[4-(3,4-dichlorophenyl)pyrimidin-2-yl]ethanone.

Molecular Properties

Compound Name1-[4-(3,4-dichlorophenyl)pyrimidin-2-yl]ethanone
PubChem CID116901514
Molecular FormulaC12H8Cl2N2O
Molecular Weight267.12 g/mol
Exact Mass266.00
IUPAC Name1-[4-(3,4-dichlorophenyl)pyrimidin-2-yl]ethanone
SMILESCC(=O)c1nccc(-c2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C12H8Cl2N2O/c1-7(17)12-15-5-4-11(16-12)8-2-3-9(13)10(14)6-8/h2-6H,1H3
InChIKeyLNGNXZXETYGFAI-UHFFFAOYSA-N
XLogP3.65
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.12
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(3-methylphenyl)pyrimidin-2-yl]ethanone
CID 116901517
1-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrimidin-2-yl]ethanone
CID 116901436
1-[4-(4-methoxy-3-methylphenyl)pyrimidin-2-yl]ethanone
CID 116901442
1-[4-(4-ethoxyphenyl)pyrimidin-2-yl]ethanone
CID 116901466
1-(4-thiophen-3-ylpyrimidin-2-yl)ethanone
CID 168944438
4-[3-chloro-4-(trifluoromethoxy)phenyl]pyrimidine-2-carboxylic acid
CID 134142257
1-[4-(2-chloropyrimidin-4-yl)-2-fluorophenyl]ethanone
CID 24901971
4-(3,4-dichlorophenyl)-2-(2-methylpropyl)pyrimidine
CID 71282614
5-(2-tert-butylpyrimidin-4-yl)-2-chlorobenzoic acid
CID 54775382
2-[4-(3,4-dichlorophenyl)pyrimidin-2-yl]acetonitrile
CID 116901038
1-[4-(5-bromo-2-methoxyphenyl)pyrimidin-2-yl]ethanone
CID 116901461
4-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrimidine-2-carboxylic acid
CID 116899724

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dichlorophenyl)pyrimidin-2-yl]ethanone?
The IUPAC name of 1-[4-(3,4-dichlorophenyl)pyrimidin-2-yl]ethanone (CID 116901514) is 1-[4-(3,4-dichlorophenyl)pyrimidin-2-yl]ethanone.
What is the SMILES notation for 1-[4-(3,4-dichlorophenyl)pyrimidin-2-yl]ethanone?
The canonical SMILES for 1-[4-(3,4-dichlorophenyl)pyrimidin-2-yl]ethanone is CC(=O)c1nccc(-c2ccc(Cl)c(Cl)c2)n1.
What is the InChIKey of 1-[4-(3,4-dichlorophenyl)pyrimidin-2-yl]ethanone?
The InChIKey is LNGNXZXETYGFAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2N2O/c1-7(17)12-15-5-4-11(16-12)8-2-3-9(13)10(14)6-8/h2-6H,1H3.
What are the key properties of 1-[4-(3,4-dichlorophenyl)pyrimidin-2-yl]ethanone?
1-[4-(3,4-dichlorophenyl)pyrimidin-2-yl]ethanone has a molecular weight of 267.12 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dichlorophenyl)pyrimidin-2-yl]ethanone is sourced from PubChem (CID 116901514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).