(3,4-dimethylphenyl) 5-chloro-2-[(4-chlorophenyl)methylsulfonyl]pyrimidine-4-carboxylate

C20H16Cl2N2O4S — CID 39867739

IUPAC(3,4-dimethylphenyl) 5-chloro-2-[(4-chlorophenyl)methylsulfonyl]pyrimidine-4-carboxylate
SMILESCc1ccc(OC(=O)c2nc(S(=O)(=O)Cc3ccc(Cl)cc3)ncc2Cl)cc1C
InChIInChI=1S/C20H16Cl2N2O4S/c1-12-3-8-16(9-13(12)2)28-19(25)18-17(22)10-23-20(24-18)29(26,27)11-14-4-6-15(21)7-5-14/h3-10H,11H2,1-2H3
InChIKeyHFMAAGMAXRWRBO-UHFFFAOYSA-N
MW451.33 g/mol
LogP4.59
Rot. Bonds5

About (3,4-dimethylphenyl) 5-chloro-2-[(4-chlorophenyl)methylsulfonyl]pyrimidine-4-carboxylate

(3,4-dimethylphenyl) 5-chloro-2-[(4-chlorophenyl)methylsulfonyl]pyrimidine-4-carboxylate (PubChem CID 39867739) has the molecular formula C20H16Cl2N2O4S and a molecular weight of 451.33 g/mol. Its IUPAC name is (3,4-dimethylphenyl) 5-chloro-2-[(4-chlorophenyl)methylsulfonyl]pyrimidine-4-carboxylate.

Molecular Properties

Compound Name(3,4-dimethylphenyl) 5-chloro-2-[(4-chlorophenyl)methylsulfonyl]pyrimidine-4-carboxylate
PubChem CID39867739
Molecular FormulaC20H16Cl2N2O4S
Molecular Weight451.33 g/mol
Exact Mass450.02
IUPAC Name(3,4-dimethylphenyl) 5-chloro-2-[(4-chlorophenyl)methylsulfonyl]pyrimidine-4-carboxylate
SMILESCc1ccc(OC(=O)c2nc(S(=O)(=O)Cc3ccc(Cl)cc3)ncc2Cl)cc1C
InChIInChI=1S/C20H16Cl2N2O4S/c1-12-3-8-16(9-13(12)2)28-19(25)18-17(22)10-23-20(24-18)29(26,27)11-14-4-6-15(21)7-5-14/h3-10H,11H2,1-2H3
InChIKeyHFMAAGMAXRWRBO-UHFFFAOYSA-N
XLogP4.59
TPSA86.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.33
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-acetyl-3-methylphenyl) 5-chloro-2-[(4-chlorophenyl)methylsulfonyl]pyrimidine-4-carboxylate
CID 39867743
(4-chlorophenyl) 5-chloro-2-[(4-methylphenyl)methylsulfonyl]pyrimidine-4-carboxylate
CID 39867214
(3,5-dimethylphenyl) 5-chloro-2-[(4-chlorophenyl)methylsulfonyl]pyrimidine-4-carboxylate
CID 39867245
(4-chlorophenyl) 5-chloro-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxylate
CID 19119918
(4-acetyl-2-methylphenyl) 5-chloro-2-[(4-chlorophenyl)methylsulfonyl]pyrimidine-4-carboxylate
CID 39867251
(4-acetyl-3-methylphenyl) 5-chloro-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxylate
CID 39868233
(4-methylphenyl) 5-chloro-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxylate
CID 22509467
(2-fluorophenyl) 5-chloro-2-[(4-fluorophenyl)methylsulfonyl]pyrimidine-4-carboxylate
CID 39867650
(4-fluorophenyl) 5-chloro-2-[(2-methylphenyl)methylsulfonyl]pyrimidine-4-carboxylate
CID 19119662
(4-iodophenyl) 5-chloro-2-propylsulfonylpyrimidine-4-carboxylate
CID 18880005
phenyl 5-chloro-2-ethylsulfonylpyrimidine-4-carboxylate
CID 39835107
(3,4-dimethylphenyl) 4-chlorobenzoate
CID 723826

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylphenyl) 5-chloro-2-[(4-chlorophenyl)methylsulfonyl]pyrimidine-4-carboxylate?
The IUPAC name of (3,4-dimethylphenyl) 5-chloro-2-[(4-chlorophenyl)methylsulfonyl]pyrimidine-4-carboxylate (CID 39867739) is (3,4-dimethylphenyl) 5-chloro-2-[(4-chlorophenyl)methylsulfonyl]pyrimidine-4-carboxylate.
What is the SMILES notation for (3,4-dimethylphenyl) 5-chloro-2-[(4-chlorophenyl)methylsulfonyl]pyrimidine-4-carboxylate?
The canonical SMILES for (3,4-dimethylphenyl) 5-chloro-2-[(4-chlorophenyl)methylsulfonyl]pyrimidine-4-carboxylate is Cc1ccc(OC(=O)c2nc(S(=O)(=O)Cc3ccc(Cl)cc3)ncc2Cl)cc1C.
What is the InChIKey of (3,4-dimethylphenyl) 5-chloro-2-[(4-chlorophenyl)methylsulfonyl]pyrimidine-4-carboxylate?
The InChIKey is HFMAAGMAXRWRBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N2O4S/c1-12-3-8-16(9-13(12)2)28-19(25)18-17(22)10-23-20(24-18)29(26,27)11-14-4-6-15(21)7-5-14/h3-10H,11H2,1-2H3.
What are the key properties of (3,4-dimethylphenyl) 5-chloro-2-[(4-chlorophenyl)methylsulfonyl]pyrimidine-4-carboxylate?
(3,4-dimethylphenyl) 5-chloro-2-[(4-chlorophenyl)methylsulfonyl]pyrimidine-4-carboxylate has a molecular weight of 451.33 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylphenyl) 5-chloro-2-[(4-chlorophenyl)methylsulfonyl]pyrimidine-4-carboxylate is sourced from PubChem (CID 39867739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).