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

C21H16Cl2N2O5S — CID 39867251

IUPAC(4-acetyl-2-methylphenyl) 5-chloro-2-[(4-chlorophenyl)methylsulfonyl]pyrimidine-4-carboxylate
SMILESCC(=O)c1ccc(OC(=O)c2nc(S(=O)(=O)Cc3ccc(Cl)cc3)ncc2Cl)c(C)c1
InChIInChI=1S/C21H16Cl2N2O5S/c1-12-9-15(13(2)26)5-8-18(12)30-20(27)19-17(23)10-24-21(25-19)31(28,29)11-14-3-6-16(22)7-4-14/h3-10H,11H2,1-2H3
InChIKeyBFBCLIFSDWJQQP-UHFFFAOYSA-N
MW479.34 g/mol
LogP4.49
Rot. Bonds6

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

(4-acetyl-2-methylphenyl) 5-chloro-2-[(4-chlorophenyl)methylsulfonyl]pyrimidine-4-carboxylate (PubChem CID 39867251) has the molecular formula C21H16Cl2N2O5S and a molecular weight of 479.34 g/mol. Its IUPAC name is (4-acetyl-2-methylphenyl) 5-chloro-2-[(4-chlorophenyl)methylsulfonyl]pyrimidine-4-carboxylate.

Molecular Properties

Compound Name(4-acetyl-2-methylphenyl) 5-chloro-2-[(4-chlorophenyl)methylsulfonyl]pyrimidine-4-carboxylate
PubChem CID39867251
Molecular FormulaC21H16Cl2N2O5S
Molecular Weight479.34 g/mol
Exact Mass478.02
IUPAC Name(4-acetyl-2-methylphenyl) 5-chloro-2-[(4-chlorophenyl)methylsulfonyl]pyrimidine-4-carboxylate
SMILESCC(=O)c1ccc(OC(=O)c2nc(S(=O)(=O)Cc3ccc(Cl)cc3)ncc2Cl)c(C)c1
InChIInChI=1S/C21H16Cl2N2O5S/c1-12-9-15(13(2)26)5-8-18(12)30-20(27)19-17(23)10-24-21(25-19)31(28,29)11-14-3-6-16(22)7-4-14/h3-10H,11H2,1-2H3
InChIKeyBFBCLIFSDWJQQP-UHFFFAOYSA-N
XLogP4.49
TPSA103.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.34
LogP ≤ 54.49
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
(3,4-dimethylphenyl) 5-chloro-2-[(4-chlorophenyl)methylsulfonyl]pyrimidine-4-carboxylate
CID 39867739
(3,5-dimethylphenyl) 5-chloro-2-[(4-chlorophenyl)methylsulfonyl]pyrimidine-4-carboxylate
CID 39867245
(4-chlorophenyl) 5-chloro-2-[(4-methylphenyl)methylsulfonyl]pyrimidine-4-carboxylate
CID 39867214
(4-chlorophenyl) 5-chloro-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxylate
CID 19119918
(2-fluorophenyl) 5-chloro-2-[(4-fluorophenyl)methylsulfonyl]pyrimidine-4-carboxylate
CID 39867650
(2,4-dimethylphenyl) 5-chloro-2-methylsulfonylpyrimidine-4-carboxylate
CID 18879949
(4-acetyl-3-methylphenyl) 5-chloro-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxylate
CID 39868233
(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
(2,3-dimethylphenyl) 5-chloro-2-[(2-fluorophenyl)methylsulfonyl]pyrimidine-4-carboxylate
CID 39867242
(2-acetyl-3,5-dimethylphenyl) 5-chloro-2-methylsulfonylpyrimidine-4-carboxylate
CID 39867709

Frequently Asked Questions

What is the IUPAC name of (4-acetyl-2-methylphenyl) 5-chloro-2-[(4-chlorophenyl)methylsulfonyl]pyrimidine-4-carboxylate?
The IUPAC name of (4-acetyl-2-methylphenyl) 5-chloro-2-[(4-chlorophenyl)methylsulfonyl]pyrimidine-4-carboxylate (CID 39867251) is (4-acetyl-2-methylphenyl) 5-chloro-2-[(4-chlorophenyl)methylsulfonyl]pyrimidine-4-carboxylate.
What is the SMILES notation for (4-acetyl-2-methylphenyl) 5-chloro-2-[(4-chlorophenyl)methylsulfonyl]pyrimidine-4-carboxylate?
The canonical SMILES for (4-acetyl-2-methylphenyl) 5-chloro-2-[(4-chlorophenyl)methylsulfonyl]pyrimidine-4-carboxylate is CC(=O)c1ccc(OC(=O)c2nc(S(=O)(=O)Cc3ccc(Cl)cc3)ncc2Cl)c(C)c1.
What is the InChIKey of (4-acetyl-2-methylphenyl) 5-chloro-2-[(4-chlorophenyl)methylsulfonyl]pyrimidine-4-carboxylate?
The InChIKey is BFBCLIFSDWJQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N2O5S/c1-12-9-15(13(2)26)5-8-18(12)30-20(27)19-17(23)10-24-21(25-19)31(28,29)11-14-3-6-16(22)7-4-14/h3-10H,11H2,1-2H3.
What are the key properties of (4-acetyl-2-methylphenyl) 5-chloro-2-[(4-chlorophenyl)methylsulfonyl]pyrimidine-4-carboxylate?
(4-acetyl-2-methylphenyl) 5-chloro-2-[(4-chlorophenyl)methylsulfonyl]pyrimidine-4-carboxylate has a molecular weight of 479.34 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyl-2-methylphenyl) 5-chloro-2-[(4-chlorophenyl)methylsulfonyl]pyrimidine-4-carboxylate is sourced from PubChem (CID 39867251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).