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

C19H14Cl2N2O4S — CID 19119918

IUPAC(4-chlorophenyl) 5-chloro-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxylate
SMILESCc1cccc(CS(=O)(=O)c2ncc(Cl)c(C(=O)Oc3ccc(Cl)cc3)n2)c1
InChIInChI=1S/C19H14Cl2N2O4S/c1-12-3-2-4-13(9-12)11-28(25,26)19-22-10-16(21)17(23-19)18(24)27-15-7-5-14(20)6-8-15/h2-10H,11H2,1H3
InChIKeyICMJLRQHAARNDT-UHFFFAOYSA-N
MW437.30 g/mol
LogP4.28
Rot. Bonds5

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

(4-chlorophenyl) 5-chloro-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxylate (PubChem CID 19119918) has the molecular formula C19H14Cl2N2O4S and a molecular weight of 437.30 g/mol. Its IUPAC name is (4-chlorophenyl) 5-chloro-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxylate.

Molecular Properties

Compound Name(4-chlorophenyl) 5-chloro-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxylate
PubChem CID19119918
Molecular FormulaC19H14Cl2N2O4S
Molecular Weight437.30 g/mol
Exact Mass436.01
IUPAC Name(4-chlorophenyl) 5-chloro-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxylate
SMILESCc1cccc(CS(=O)(=O)c2ncc(Cl)c(C(=O)Oc3ccc(Cl)cc3)n2)c1
InChIInChI=1S/C19H14Cl2N2O4S/c1-12-3-2-4-13(9-12)11-28(25,26)19-22-10-16(21)17(23-19)18(24)27-15-7-5-14(20)6-8-15/h2-10H,11H2,1H3
InChIKeyICMJLRQHAARNDT-UHFFFAOYSA-N
XLogP4.28
TPSA86.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.30
LogP ≤ 54.28
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-methylphenyl) 5-chloro-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxylate
CID 22509467
(3,5-dimethylphenyl) 5-chloro-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxylate
CID 19119811
(4-chlorophenyl) 5-chloro-2-[(4-methylphenyl)methylsulfonyl]pyrimidine-4-carboxylate
CID 39867214
(4-acetyl-3-methylphenyl) 5-chloro-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxylate
CID 39868233
(3,5-dimethylphenyl) 5-chloro-2-[(4-chlorophenyl)methylsulfonyl]pyrimidine-4-carboxylate
CID 39867245
(3,4-dimethylphenyl) 5-chloro-2-[(4-chlorophenyl)methylsulfonyl]pyrimidine-4-carboxylate
CID 39867739
(4-acetyl-3-methylphenyl) 5-chloro-2-[(4-chlorophenyl)methylsulfonyl]pyrimidine-4-carboxylate
CID 39867743
phenyl 5-chloro-2-ethylsulfonylpyrimidine-4-carboxylate
CID 39835107
(4-acetyl-2-methylphenyl) 5-chloro-2-[(4-chlorophenyl)methylsulfonyl]pyrimidine-4-carboxylate
CID 39867251
(4-fluorophenyl) 5-chloro-2-[(2-methylphenyl)methylsulfonyl]pyrimidine-4-carboxylate
CID 19119662
phenyl 5-chloro-2-propylsulfonylpyrimidine-4-carboxylate
CID 39835011
(2-fluorophenyl) 5-chloro-2-[(4-fluorophenyl)methylsulfonyl]pyrimidine-4-carboxylate
CID 39867650

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 5-chloro-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxylate?
The IUPAC name of (4-chlorophenyl) 5-chloro-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxylate (CID 19119918) is (4-chlorophenyl) 5-chloro-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxylate.
What is the SMILES notation for (4-chlorophenyl) 5-chloro-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxylate?
The canonical SMILES for (4-chlorophenyl) 5-chloro-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxylate is Cc1cccc(CS(=O)(=O)c2ncc(Cl)c(C(=O)Oc3ccc(Cl)cc3)n2)c1.
What is the InChIKey of (4-chlorophenyl) 5-chloro-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxylate?
The InChIKey is ICMJLRQHAARNDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2N2O4S/c1-12-3-2-4-13(9-12)11-28(25,26)19-22-10-16(21)17(23-19)18(24)27-15-7-5-14(20)6-8-15/h2-10H,11H2,1H3.
What are the key properties of (4-chlorophenyl) 5-chloro-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxylate?
(4-chlorophenyl) 5-chloro-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxylate has a molecular weight of 437.30 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) 5-chloro-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxylate is sourced from PubChem (CID 19119918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).