[4-(2,4-dichlorophenyl)-6-methyl-2-methylsulfonylpyrimidin-5-yl] acetate

C14H12Cl2N2O4S — CID 59753900

IUPAC[4-(2,4-dichlorophenyl)-6-methyl-2-methylsulfonylpyrimidin-5-yl] acetate
SMILESCC(=O)Oc1c(C)nc(S(C)(=O)=O)nc1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H12Cl2N2O4S/c1-7-13(22-8(2)19)12(18-14(17-7)23(3,20)21)10-5-4-9(15)6-11(10)16/h4-6H,1-3H3
InChIKeyGXZUHRAZWQUYBJ-UHFFFAOYSA-N
MW375.23 g/mol
LogP3.09
Rot. Bonds3

About [4-(2,4-dichlorophenyl)-6-methyl-2-methylsulfonylpyrimidin-5-yl] acetate

[4-(2,4-dichlorophenyl)-6-methyl-2-methylsulfonylpyrimidin-5-yl] acetate (PubChem CID 59753900) has the molecular formula C14H12Cl2N2O4S and a molecular weight of 375.23 g/mol. Its IUPAC name is [4-(2,4-dichlorophenyl)-6-methyl-2-methylsulfonylpyrimidin-5-yl] acetate.

Molecular Properties

Compound Name[4-(2,4-dichlorophenyl)-6-methyl-2-methylsulfonylpyrimidin-5-yl] acetate
PubChem CID59753900
Molecular FormulaC14H12Cl2N2O4S
Molecular Weight375.23 g/mol
Exact Mass373.99
IUPAC Name[4-(2,4-dichlorophenyl)-6-methyl-2-methylsulfonylpyrimidin-5-yl] acetate
SMILESCC(=O)Oc1c(C)nc(S(C)(=O)=O)nc1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H12Cl2N2O4S/c1-7-13(22-8(2)19)12(18-14(17-7)23(3,20)21)10-5-4-9(15)6-11(10)16/h4-6H,1-3H3
InChIKeyGXZUHRAZWQUYBJ-UHFFFAOYSA-N
XLogP3.09
TPSA86.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.23
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(2,4-dichlorophenyl)-2,6-bis(methylsulfonyl)pyrimidin-5-yl]ethanone
CID 69198047
5-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2,6-bis(methylsulfonyl)pyrimidine
CID 59753883
6-(2,4-dichlorophenyl)-3-methylsulfonyl-1,2,4-triazine
CID 10924717
(4-chloro-2,6-dimethylpyrimidin-5-yl) acetate
CID 18975609
3-(2,4-dichlorophenyl)-4-methyl-1,2-oxazole-5-carboxylic acid
CID 82362315
4-(2,4-dichlorophenyl)-6-methyl-2-phenylpyrimidine-5-carboxylate
CID 86606140
2-chloro-5-(2,4-dichlorophenyl)-6-methoxy-3-methylpyrazine
CID 46177844
methyl 6-(2,4-dichlorophenyl)-5-methylpyridazine-3-carboxylate
CID 15274283
2-[4-(2,4-dichlorophenyl)-5-methyl-1,3-thiazol-2-yl]acetic acid
CID 4659961
N-[2-acetyl-5-(4-chlorophenyl)-6-(2,4-dichlorophenyl)furo[2,3-b]pyridin-3-yl]-N-methylsulfonylmethanesulfonamide
CID 10348361
2-(2,4-dichlorophenyl)-3-fluoro-6-methylpyridine
CID 170837737
ethyl 2-[5-(2,4-dichlorophenyl)-3,6-dimethylpyrazin-2-yl]oxypropanoate
CID 22248982

Frequently Asked Questions

What is the IUPAC name of [4-(2,4-dichlorophenyl)-6-methyl-2-methylsulfonylpyrimidin-5-yl] acetate?
The IUPAC name of [4-(2,4-dichlorophenyl)-6-methyl-2-methylsulfonylpyrimidin-5-yl] acetate (CID 59753900) is [4-(2,4-dichlorophenyl)-6-methyl-2-methylsulfonylpyrimidin-5-yl] acetate.
What is the SMILES notation for [4-(2,4-dichlorophenyl)-6-methyl-2-methylsulfonylpyrimidin-5-yl] acetate?
The canonical SMILES for [4-(2,4-dichlorophenyl)-6-methyl-2-methylsulfonylpyrimidin-5-yl] acetate is CC(=O)Oc1c(C)nc(S(C)(=O)=O)nc1-c1ccc(Cl)cc1Cl.
What is the InChIKey of [4-(2,4-dichlorophenyl)-6-methyl-2-methylsulfonylpyrimidin-5-yl] acetate?
The InChIKey is GXZUHRAZWQUYBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N2O4S/c1-7-13(22-8(2)19)12(18-14(17-7)23(3,20)21)10-5-4-9(15)6-11(10)16/h4-6H,1-3H3.
What are the key properties of [4-(2,4-dichlorophenyl)-6-methyl-2-methylsulfonylpyrimidin-5-yl] acetate?
[4-(2,4-dichlorophenyl)-6-methyl-2-methylsulfonylpyrimidin-5-yl] acetate has a molecular weight of 375.23 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,4-dichlorophenyl)-6-methyl-2-methylsulfonylpyrimidin-5-yl] acetate is sourced from PubChem (CID 59753900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).