1-[4-(2,4-dichlorophenyl)-2,6-bis(methylsulfonyl)pyrimidin-5-yl]ethanone

C14H12Cl2N2O5S2 — CID 69198047

IUPAC1-[4-(2,4-dichlorophenyl)-2,6-bis(methylsulfonyl)pyrimidin-5-yl]ethanone
SMILESCC(=O)c1c(-c2ccc(Cl)cc2Cl)nc(S(C)(=O)=O)nc1S(C)(=O)=O
InChIInChI=1S/C14H12Cl2N2O5S2/c1-7(19)11-12(9-5-4-8(15)6-10(9)16)17-14(25(3,22)23)18-13(11)24(2,20)21/h4-6H,1-3H3
InChIKeyVXAURPTUBRRKHW-UHFFFAOYSA-N
MW423.30 g/mol
LogP2.46
Rot. Bonds4

About 1-[4-(2,4-dichlorophenyl)-2,6-bis(methylsulfonyl)pyrimidin-5-yl]ethanone

1-[4-(2,4-dichlorophenyl)-2,6-bis(methylsulfonyl)pyrimidin-5-yl]ethanone (PubChem CID 69198047) has the molecular formula C14H12Cl2N2O5S2 and a molecular weight of 423.30 g/mol. Its IUPAC name is 1-[4-(2,4-dichlorophenyl)-2,6-bis(methylsulfonyl)pyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[4-(2,4-dichlorophenyl)-2,6-bis(methylsulfonyl)pyrimidin-5-yl]ethanone
PubChem CID69198047
Molecular FormulaC14H12Cl2N2O5S2
Molecular Weight423.30 g/mol
Exact Mass421.96
IUPAC Name1-[4-(2,4-dichlorophenyl)-2,6-bis(methylsulfonyl)pyrimidin-5-yl]ethanone
SMILESCC(=O)c1c(-c2ccc(Cl)cc2Cl)nc(S(C)(=O)=O)nc1S(C)(=O)=O
InChIInChI=1S/C14H12Cl2N2O5S2/c1-7(19)11-12(9-5-4-8(15)6-10(9)16)17-14(25(3,22)23)18-13(11)24(2,20)21/h4-6H,1-3H3
InChIKeyVXAURPTUBRRKHW-UHFFFAOYSA-N
XLogP2.46
TPSA111.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.30
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2,6-bis(methylsulfonyl)pyrimidine
CID 59753883
[4-(2,4-dichlorophenyl)-6-methyl-2-methylsulfonylpyrimidin-5-yl] acetate
CID 59753900
6-(2,4-dichlorophenyl)-3-methylsulfonyl-1,2,4-triazine
CID 10924717
4-chloro-2,6-bis(methylsulfonyl)pyrimidine-5-carboxylic acid;hydrochloride
CID 88632726
1-[2-chloro-4-(2,4-dichlorophenyl)phenyl]ethanone
CID 82783018
N-[2-acetyl-5-(4-chlorophenyl)-6-(2,4-dichlorophenyl)furo[2,3-b]pyridin-3-yl]-N-methylsulfonylmethanesulfonamide
CID 10348361
1-(6-chloro-2-methylsulfonylpyrimidin-4-yl)ethanone
CID 133056763
5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-6-methylsulfonyl-2-propan-2-yloxypyrimidine
CID 59753904
3-(2,4-dichlorophenyl)-4-methyl-1,2-oxazole-5-carboxylic acid
CID 82362315
3-(2,4-dichlorophenyl)-5-methyl-1,2-thiazole-4-carbonyl chloride
CID 154099500
2-(2,4-dichlorophenyl)-3-methyl-N-[(4-methylphenyl)methyl]quinoline-4-carboxamide
CID 4112030
4-(2,4-dichlorophenyl)-6-methyl-2-phenylpyrimidine-5-carboxylate
CID 86606140

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,4-dichlorophenyl)-2,6-bis(methylsulfonyl)pyrimidin-5-yl]ethanone?
The IUPAC name of 1-[4-(2,4-dichlorophenyl)-2,6-bis(methylsulfonyl)pyrimidin-5-yl]ethanone (CID 69198047) is 1-[4-(2,4-dichlorophenyl)-2,6-bis(methylsulfonyl)pyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[4-(2,4-dichlorophenyl)-2,6-bis(methylsulfonyl)pyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[4-(2,4-dichlorophenyl)-2,6-bis(methylsulfonyl)pyrimidin-5-yl]ethanone is CC(=O)c1c(-c2ccc(Cl)cc2Cl)nc(S(C)(=O)=O)nc1S(C)(=O)=O.
What is the InChIKey of 1-[4-(2,4-dichlorophenyl)-2,6-bis(methylsulfonyl)pyrimidin-5-yl]ethanone?
The InChIKey is VXAURPTUBRRKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N2O5S2/c1-7(19)11-12(9-5-4-8(15)6-10(9)16)17-14(25(3,22)23)18-13(11)24(2,20)21/h4-6H,1-3H3.
What are the key properties of 1-[4-(2,4-dichlorophenyl)-2,6-bis(methylsulfonyl)pyrimidin-5-yl]ethanone?
1-[4-(2,4-dichlorophenyl)-2,6-bis(methylsulfonyl)pyrimidin-5-yl]ethanone has a molecular weight of 423.30 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,4-dichlorophenyl)-2,6-bis(methylsulfonyl)pyrimidin-5-yl]ethanone is sourced from PubChem (CID 69198047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).