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

C20H16ClFN2O4S — CID 39867242

IUPAC(2,3-dimethylphenyl) 5-chloro-2-[(2-fluorophenyl)methylsulfonyl]pyrimidine-4-carboxylate
SMILESCc1cccc(OC(=O)c2nc(S(=O)(=O)Cc3ccccc3F)ncc2Cl)c1C
InChIInChI=1S/C20H16ClFN2O4S/c1-12-6-5-9-17(13(12)2)28-19(25)18-15(21)10-23-20(24-18)29(26,27)11-14-7-3-4-8-16(14)22/h3-10H,11H2,1-2H3
InChIKeyOZSMIMCQJUXPIW-UHFFFAOYSA-N
MW434.88 g/mol
LogP4.08
Rot. Bonds5

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

(2,3-dimethylphenyl) 5-chloro-2-[(2-fluorophenyl)methylsulfonyl]pyrimidine-4-carboxylate (PubChem CID 39867242) has the molecular formula C20H16ClFN2O4S and a molecular weight of 434.88 g/mol. Its IUPAC name is (2,3-dimethylphenyl) 5-chloro-2-[(2-fluorophenyl)methylsulfonyl]pyrimidine-4-carboxylate.

Molecular Properties

Compound Name(2,3-dimethylphenyl) 5-chloro-2-[(2-fluorophenyl)methylsulfonyl]pyrimidine-4-carboxylate
PubChem CID39867242
Molecular FormulaC20H16ClFN2O4S
Molecular Weight434.88 g/mol
Exact Mass434.05
IUPAC Name(2,3-dimethylphenyl) 5-chloro-2-[(2-fluorophenyl)methylsulfonyl]pyrimidine-4-carboxylate
SMILESCc1cccc(OC(=O)c2nc(S(=O)(=O)Cc3ccccc3F)ncc2Cl)c1C
InChIInChI=1S/C20H16ClFN2O4S/c1-12-6-5-9-17(13(12)2)28-19(25)18-15(21)10-23-20(24-18)29(26,27)11-14-7-3-4-8-16(14)22/h3-10H,11H2,1-2H3
InChIKeyOZSMIMCQJUXPIW-UHFFFAOYSA-N
XLogP4.08
TPSA86.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.88
LogP ≤ 54.08
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

(2,3-dimethylphenyl) 5-chloro-2-ethylsulfonylpyrimidine-4-carboxylate
CID 18879984
(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
(4-chlorophenyl) 5-chloro-2-[(4-methylphenyl)methylsulfonyl]pyrimidine-4-carboxylate
CID 39867214
phenyl 5-chloro-2-ethylsulfonylpyrimidine-4-carboxylate
CID 39835107
(4-chlorophenyl) 5-chloro-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxylate
CID 19119918
(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
(2,4-dimethylphenyl) 5-chloro-2-methylsulfonylpyrimidine-4-carboxylate
CID 18879949
phenyl 5-chloro-2-propylsulfonylpyrimidine-4-carboxylate
CID 39835011
(4-acetyl-3-methylphenyl) 5-chloro-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxylate
CID 39868233
(2-acetyl-3,5-dimethylphenyl) 5-chloro-2-methylsulfonylpyrimidine-4-carboxylate
CID 39867709

Frequently Asked Questions

What is the IUPAC name of (2,3-dimethylphenyl) 5-chloro-2-[(2-fluorophenyl)methylsulfonyl]pyrimidine-4-carboxylate?
The IUPAC name of (2,3-dimethylphenyl) 5-chloro-2-[(2-fluorophenyl)methylsulfonyl]pyrimidine-4-carboxylate (CID 39867242) is (2,3-dimethylphenyl) 5-chloro-2-[(2-fluorophenyl)methylsulfonyl]pyrimidine-4-carboxylate.
What is the SMILES notation for (2,3-dimethylphenyl) 5-chloro-2-[(2-fluorophenyl)methylsulfonyl]pyrimidine-4-carboxylate?
The canonical SMILES for (2,3-dimethylphenyl) 5-chloro-2-[(2-fluorophenyl)methylsulfonyl]pyrimidine-4-carboxylate is Cc1cccc(OC(=O)c2nc(S(=O)(=O)Cc3ccccc3F)ncc2Cl)c1C.
What is the InChIKey of (2,3-dimethylphenyl) 5-chloro-2-[(2-fluorophenyl)methylsulfonyl]pyrimidine-4-carboxylate?
The InChIKey is OZSMIMCQJUXPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN2O4S/c1-12-6-5-9-17(13(12)2)28-19(25)18-15(21)10-23-20(24-18)29(26,27)11-14-7-3-4-8-16(14)22/h3-10H,11H2,1-2H3.
What are the key properties of (2,3-dimethylphenyl) 5-chloro-2-[(2-fluorophenyl)methylsulfonyl]pyrimidine-4-carboxylate?
(2,3-dimethylphenyl) 5-chloro-2-[(2-fluorophenyl)methylsulfonyl]pyrimidine-4-carboxylate has a molecular weight of 434.88 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethylphenyl) 5-chloro-2-[(2-fluorophenyl)methylsulfonyl]pyrimidine-4-carboxylate is sourced from PubChem (CID 39867242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).