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

C21H19ClN2O4S — CID 19119811

IUPAC(3,5-dimethylphenyl) 5-chloro-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxylate
SMILESCc1cccc(CS(=O)(=O)c2ncc(Cl)c(C(=O)Oc3cc(C)cc(C)c3)n2)c1
InChIInChI=1S/C21H19ClN2O4S/c1-13-5-4-6-16(8-13)12-29(26,27)21-23-11-18(22)19(24-21)20(25)28-17-9-14(2)7-15(3)10-17/h4-11H,12H2,1-3H3
InChIKeyWNQDJVPEFDJZFP-UHFFFAOYSA-N
MW430.91 g/mol
LogP4.25
Rot. Bonds5

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

(3,5-dimethylphenyl) 5-chloro-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxylate (PubChem CID 19119811) has the molecular formula C21H19ClN2O4S and a molecular weight of 430.91 g/mol. Its IUPAC name is (3,5-dimethylphenyl) 5-chloro-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxylate.

Molecular Properties

Compound Name(3,5-dimethylphenyl) 5-chloro-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxylate
PubChem CID19119811
Molecular FormulaC21H19ClN2O4S
Molecular Weight430.91 g/mol
Exact Mass430.08
IUPAC Name(3,5-dimethylphenyl) 5-chloro-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxylate
SMILESCc1cccc(CS(=O)(=O)c2ncc(Cl)c(C(=O)Oc3cc(C)cc(C)c3)n2)c1
InChIInChI=1S/C21H19ClN2O4S/c1-13-5-4-6-16(8-13)12-29(26,27)21-23-11-18(22)19(24-21)20(25)28-17-9-14(2)7-15(3)10-17/h4-11H,12H2,1-3H3
InChIKeyWNQDJVPEFDJZFP-UHFFFAOYSA-N
XLogP4.25
TPSA86.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.91
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3,5-dimethylphenyl) 5-chloro-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-methylphenyl) 5-chloro-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxylate
CID 22509467
(4-chlorophenyl) 5-chloro-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxylate
CID 19119918
(3,5-dimethylphenyl) 5-chloro-2-[(4-chlorophenyl)methylsulfonyl]pyrimidine-4-carboxylate
CID 39867245
(4-acetyl-3-methylphenyl) 5-chloro-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxylate
CID 39868233
(4-chlorophenyl) 5-chloro-2-[(4-methylphenyl)methylsulfonyl]pyrimidine-4-carboxylate
CID 39867214
phenyl 5-chloro-2-propylsulfonylpyrimidine-4-carboxylate
CID 39835011
(4-acetyl-3-methylphenyl) 5-chloro-2-[(4-chlorophenyl)methylsulfonyl]pyrimidine-4-carboxylate
CID 39867743
(4-fluorophenyl) 5-chloro-2-[(2-methylphenyl)methylsulfonyl]pyrimidine-4-carboxylate
CID 19119662
(2-fluorophenyl) 5-chloro-2-[(4-fluorophenyl)methylsulfonyl]pyrimidine-4-carboxylate
CID 39867650
N-(2-bromo-4-nitrophenyl)-5-chloro-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxamide
CID 19119864
(4-acetyl-2-methylphenyl) 5-chloro-2-[(4-chlorophenyl)methylsulfonyl]pyrimidine-4-carboxylate
CID 39867251
(2,3-dimethylphenyl) 5-chloro-2-ethylsulfonylpyrimidine-4-carboxylate
CID 18879984

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylphenyl) 5-chloro-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxylate?
The IUPAC name of (3,5-dimethylphenyl) 5-chloro-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxylate (CID 19119811) is (3,5-dimethylphenyl) 5-chloro-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxylate.
What is the SMILES notation for (3,5-dimethylphenyl) 5-chloro-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxylate?
The canonical SMILES for (3,5-dimethylphenyl) 5-chloro-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxylate is Cc1cccc(CS(=O)(=O)c2ncc(Cl)c(C(=O)Oc3cc(C)cc(C)c3)n2)c1.
What is the InChIKey of (3,5-dimethylphenyl) 5-chloro-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxylate?
The InChIKey is WNQDJVPEFDJZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O4S/c1-13-5-4-6-16(8-13)12-29(26,27)21-23-11-18(22)19(24-21)20(25)28-17-9-14(2)7-15(3)10-17/h4-11H,12H2,1-3H3.
What are the key properties of (3,5-dimethylphenyl) 5-chloro-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxylate?
(3,5-dimethylphenyl) 5-chloro-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxylate has a molecular weight of 430.91 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylphenyl) 5-chloro-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxylate is sourced from PubChem (CID 19119811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).