(2,4-dimethylphenyl) 5-chloro-2-methylsulfonylpyrimidine-4-carboxylate

C14H13ClN2O4S — CID 18879949

IUPAC(2,4-dimethylphenyl) 5-chloro-2-methylsulfonylpyrimidine-4-carboxylate
SMILESCc1ccc(OC(=O)c2nc(S(C)(=O)=O)ncc2Cl)c(C)c1
InChIInChI=1S/C14H13ClN2O4S/c1-8-4-5-11(9(2)6-8)21-13(18)12-10(15)7-16-14(17-12)22(3,19)20/h4-7H,1-3H3
InChIKeyZOHIFIFKCDGAQE-UHFFFAOYSA-N
MW340.79 g/mol
LogP2.37
Rot. Bonds3

About (2,4-dimethylphenyl) 5-chloro-2-methylsulfonylpyrimidine-4-carboxylate

(2,4-dimethylphenyl) 5-chloro-2-methylsulfonylpyrimidine-4-carboxylate (PubChem CID 18879949) has the molecular formula C14H13ClN2O4S and a molecular weight of 340.79 g/mol. Its IUPAC name is (2,4-dimethylphenyl) 5-chloro-2-methylsulfonylpyrimidine-4-carboxylate.

Molecular Properties

Compound Name(2,4-dimethylphenyl) 5-chloro-2-methylsulfonylpyrimidine-4-carboxylate
PubChem CID18879949
Molecular FormulaC14H13ClN2O4S
Molecular Weight340.79 g/mol
Exact Mass340.03
IUPAC Name(2,4-dimethylphenyl) 5-chloro-2-methylsulfonylpyrimidine-4-carboxylate
SMILESCc1ccc(OC(=O)c2nc(S(C)(=O)=O)ncc2Cl)c(C)c1
InChIInChI=1S/C14H13ClN2O4S/c1-8-4-5-11(9(2)6-8)21-13(18)12-10(15)7-16-14(17-12)22(3,19)20/h4-7H,1-3H3
InChIKeyZOHIFIFKCDGAQE-UHFFFAOYSA-N
XLogP2.37
TPSA86.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.79
LogP ≤ 52.37
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-acetyl-3,5-dimethylphenyl) 5-chloro-2-methylsulfonylpyrimidine-4-carboxylate
CID 39867709
(4-acetyl-2-methylphenyl) 5-chloro-2-[(4-chlorophenyl)methylsulfonyl]pyrimidine-4-carboxylate
CID 39867251
(4-methylphenyl) 5-chloro-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxylate
CID 22509467
(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
(3,4-dimethylphenyl) 5-chloro-2-[(4-chlorophenyl)methylsulfonyl]pyrimidine-4-carboxylate
CID 39867739
(3,5-dimethylphenyl) 5-chloro-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxylate
CID 19119811
(2,3-dimethylphenyl) 5-chloro-2-[(2-fluorophenyl)methylsulfonyl]pyrimidine-4-carboxylate
CID 39867242
ethyl 5-methyl-2-methylsulfonylpyrimidine-4-carboxylate
CID 167884840
(4-chlorophenyl) 5-chloro-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxylate
CID 19119918
(2,4-dimethylphenyl) pyridine-4-carboxylate
CID 836824
phenyl 5-chloro-2-ethylsulfonylpyrimidine-4-carboxylate
CID 39835107

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethylphenyl) 5-chloro-2-methylsulfonylpyrimidine-4-carboxylate?
The IUPAC name of (2,4-dimethylphenyl) 5-chloro-2-methylsulfonylpyrimidine-4-carboxylate (CID 18879949) is (2,4-dimethylphenyl) 5-chloro-2-methylsulfonylpyrimidine-4-carboxylate.
What is the SMILES notation for (2,4-dimethylphenyl) 5-chloro-2-methylsulfonylpyrimidine-4-carboxylate?
The canonical SMILES for (2,4-dimethylphenyl) 5-chloro-2-methylsulfonylpyrimidine-4-carboxylate is Cc1ccc(OC(=O)c2nc(S(C)(=O)=O)ncc2Cl)c(C)c1.
What is the InChIKey of (2,4-dimethylphenyl) 5-chloro-2-methylsulfonylpyrimidine-4-carboxylate?
The InChIKey is ZOHIFIFKCDGAQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O4S/c1-8-4-5-11(9(2)6-8)21-13(18)12-10(15)7-16-14(17-12)22(3,19)20/h4-7H,1-3H3.
What are the key properties of (2,4-dimethylphenyl) 5-chloro-2-methylsulfonylpyrimidine-4-carboxylate?
(2,4-dimethylphenyl) 5-chloro-2-methylsulfonylpyrimidine-4-carboxylate has a molecular weight of 340.79 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethylphenyl) 5-chloro-2-methylsulfonylpyrimidine-4-carboxylate is sourced from PubChem (CID 18879949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).