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

C22H19ClN2O5S — CID 39868233

IUPAC(4-acetyl-3-methylphenyl) 5-chloro-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxylate
SMILESCC(=O)c1ccc(OC(=O)c2nc(S(=O)(=O)Cc3cccc(C)c3)ncc2Cl)cc1C
InChIInChI=1S/C22H19ClN2O5S/c1-13-5-4-6-16(9-13)12-31(28,29)22-24-11-19(23)20(25-22)21(27)30-17-7-8-18(15(3)26)14(2)10-17/h4-11H,12H2,1-3H3
InChIKeyIQNQKTMSJCBPHC-UHFFFAOYSA-N
MW458.92 g/mol
LogP4.14
Rot. Bonds6

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

(4-acetyl-3-methylphenyl) 5-chloro-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxylate (PubChem CID 39868233) has the molecular formula C22H19ClN2O5S and a molecular weight of 458.92 g/mol. Its IUPAC name is (4-acetyl-3-methylphenyl) 5-chloro-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxylate.

Molecular Properties

Compound Name(4-acetyl-3-methylphenyl) 5-chloro-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxylate
PubChem CID39868233
Molecular FormulaC22H19ClN2O5S
Molecular Weight458.92 g/mol
Exact Mass458.07
IUPAC Name(4-acetyl-3-methylphenyl) 5-chloro-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxylate
SMILESCC(=O)c1ccc(OC(=O)c2nc(S(=O)(=O)Cc3cccc(C)c3)ncc2Cl)cc1C
InChIInChI=1S/C22H19ClN2O5S/c1-13-5-4-6-16(9-13)12-31(28,29)22-24-11-19(23)20(25-22)21(27)30-17-7-8-18(15(3)26)14(2)10-17/h4-11H,12H2,1-3H3
InChIKeyIQNQKTMSJCBPHC-UHFFFAOYSA-N
XLogP4.14
TPSA103.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.92
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-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-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxylate
CID 19119811
(3,4-dimethylphenyl) 5-chloro-2-[(4-chlorophenyl)methylsulfonyl]pyrimidine-4-carboxylate
CID 39867739
(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-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
(2,3-dimethylphenyl) 5-chloro-2-ethylsulfonylpyrimidine-4-carboxylate
CID 18879984
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-acetyl-3-methylphenyl) 5-chloro-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxylate?
The IUPAC name of (4-acetyl-3-methylphenyl) 5-chloro-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxylate (CID 39868233) is (4-acetyl-3-methylphenyl) 5-chloro-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxylate.
What is the SMILES notation for (4-acetyl-3-methylphenyl) 5-chloro-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxylate?
The canonical SMILES for (4-acetyl-3-methylphenyl) 5-chloro-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxylate is CC(=O)c1ccc(OC(=O)c2nc(S(=O)(=O)Cc3cccc(C)c3)ncc2Cl)cc1C.
What is the InChIKey of (4-acetyl-3-methylphenyl) 5-chloro-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxylate?
The InChIKey is IQNQKTMSJCBPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O5S/c1-13-5-4-6-16(9-13)12-31(28,29)22-24-11-19(23)20(25-22)21(27)30-17-7-8-18(15(3)26)14(2)10-17/h4-11H,12H2,1-3H3.
What are the key properties of (4-acetyl-3-methylphenyl) 5-chloro-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxylate?
(4-acetyl-3-methylphenyl) 5-chloro-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxylate has a molecular weight of 458.92 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyl-3-methylphenyl) 5-chloro-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxylate is sourced from PubChem (CID 39868233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).