(2-acetyl-3,5-dimethylphenyl) 5-chloro-2-methylsulfonylpyrimidine-4-carboxylate

C16H15ClN2O5S — CID 39867709

IUPAC(2-acetyl-3,5-dimethylphenyl) 5-chloro-2-methylsulfonylpyrimidine-4-carboxylate
SMILESCC(=O)c1c(C)cc(C)cc1OC(=O)c1nc(S(C)(=O)=O)ncc1Cl
InChIInChI=1S/C16H15ClN2O5S/c1-8-5-9(2)13(10(3)20)12(6-8)24-15(21)14-11(17)7-18-16(19-14)25(4,22)23/h5-7H,1-4H3
InChIKeyXFYNRTSUKMTJQH-UHFFFAOYSA-N
MW382.83 g/mol
LogP2.57
Rot. Bonds4

About (2-acetyl-3,5-dimethylphenyl) 5-chloro-2-methylsulfonylpyrimidine-4-carboxylate

(2-acetyl-3,5-dimethylphenyl) 5-chloro-2-methylsulfonylpyrimidine-4-carboxylate (PubChem CID 39867709) has the molecular formula C16H15ClN2O5S and a molecular weight of 382.83 g/mol. Its IUPAC name is (2-acetyl-3,5-dimethylphenyl) 5-chloro-2-methylsulfonylpyrimidine-4-carboxylate.

Molecular Properties

Compound Name(2-acetyl-3,5-dimethylphenyl) 5-chloro-2-methylsulfonylpyrimidine-4-carboxylate
PubChem CID39867709
Molecular FormulaC16H15ClN2O5S
Molecular Weight382.83 g/mol
Exact Mass382.04
IUPAC Name(2-acetyl-3,5-dimethylphenyl) 5-chloro-2-methylsulfonylpyrimidine-4-carboxylate
SMILESCC(=O)c1c(C)cc(C)cc1OC(=O)c1nc(S(C)(=O)=O)ncc1Cl
InChIInChI=1S/C16H15ClN2O5S/c1-8-5-9(2)13(10(3)20)12(6-8)24-15(21)14-11(17)7-18-16(19-14)25(4,22)23/h5-7H,1-4H3
InChIKeyXFYNRTSUKMTJQH-UHFFFAOYSA-N
XLogP2.57
TPSA103.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.83
LogP ≤ 52.57
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

(2,4-dimethylphenyl) 5-chloro-2-methylsulfonylpyrimidine-4-carboxylate
CID 18879949
(2,3-dimethylphenyl) 5-chloro-2-ethylsulfonylpyrimidine-4-carboxylate
CID 18879984
(4-acetyl-2-methylphenyl) 5-chloro-2-[(4-chlorophenyl)methylsulfonyl]pyrimidine-4-carboxylate
CID 39867251
(3,5-dimethylphenyl) 5-chloro-2-[(4-chlorophenyl)methylsulfonyl]pyrimidine-4-carboxylate
CID 39867245
(4-acetyl-3-methylphenyl) 5-chloro-2-[(4-chlorophenyl)methylsulfonyl]pyrimidine-4-carboxylate
CID 39867743
(2,3-dimethylphenyl) 5-chloro-2-[(2-fluorophenyl)methylsulfonyl]pyrimidine-4-carboxylate
CID 39867242
(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
ethyl 5-methyl-2-methylsulfonylpyrimidine-4-carboxylate
CID 167884840
phenyl 5-chloro-2-ethylsulfonylpyrimidine-4-carboxylate
CID 39835107
(4-methylphenyl) 5-chloro-2-[(3-methylphenyl)methylsulfonyl]pyrimidine-4-carboxylate
CID 22509467

Frequently Asked Questions

What is the IUPAC name of (2-acetyl-3,5-dimethylphenyl) 5-chloro-2-methylsulfonylpyrimidine-4-carboxylate?
The IUPAC name of (2-acetyl-3,5-dimethylphenyl) 5-chloro-2-methylsulfonylpyrimidine-4-carboxylate (CID 39867709) is (2-acetyl-3,5-dimethylphenyl) 5-chloro-2-methylsulfonylpyrimidine-4-carboxylate.
What is the SMILES notation for (2-acetyl-3,5-dimethylphenyl) 5-chloro-2-methylsulfonylpyrimidine-4-carboxylate?
The canonical SMILES for (2-acetyl-3,5-dimethylphenyl) 5-chloro-2-methylsulfonylpyrimidine-4-carboxylate is CC(=O)c1c(C)cc(C)cc1OC(=O)c1nc(S(C)(=O)=O)ncc1Cl.
What is the InChIKey of (2-acetyl-3,5-dimethylphenyl) 5-chloro-2-methylsulfonylpyrimidine-4-carboxylate?
The InChIKey is XFYNRTSUKMTJQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O5S/c1-8-5-9(2)13(10(3)20)12(6-8)24-15(21)14-11(17)7-18-16(19-14)25(4,22)23/h5-7H,1-4H3.
What are the key properties of (2-acetyl-3,5-dimethylphenyl) 5-chloro-2-methylsulfonylpyrimidine-4-carboxylate?
(2-acetyl-3,5-dimethylphenyl) 5-chloro-2-methylsulfonylpyrimidine-4-carboxylate has a molecular weight of 382.83 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyl-3,5-dimethylphenyl) 5-chloro-2-methylsulfonylpyrimidine-4-carboxylate is sourced from PubChem (CID 39867709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).