methyl 4-methylsulfonyl-6-oxo-2-phenyl-1H-pyrimidine-5-carboxylate

C13H12N2O5S — CID 135401347

IUPACmethyl 4-methylsulfonyl-6-oxo-2-phenyl-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)c1c(S(C)(=O)=O)nc(-c2ccccc2)[nH]c1=O
InChIInChI=1S/C13H12N2O5S/c1-20-13(17)9-11(16)14-10(8-6-4-3-5-7-8)15-12(9)21(2,18)19/h3-7H,1-2H3,(H,14,15,16)
InChIKeyLJBFDDHUPCXESI-UHFFFAOYSA-N
MW308.31 g/mol
LogP0.63
Rot. Bonds3

About methyl 4-methylsulfonyl-6-oxo-2-phenyl-1H-pyrimidine-5-carboxylate

methyl 4-methylsulfonyl-6-oxo-2-phenyl-1H-pyrimidine-5-carboxylate (PubChem CID 135401347) has the molecular formula C13H12N2O5S and a molecular weight of 308.31 g/mol. Its IUPAC name is methyl 4-methylsulfonyl-6-oxo-2-phenyl-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-methylsulfonyl-6-oxo-2-phenyl-1H-pyrimidine-5-carboxylate
PubChem CID135401347
Molecular FormulaC13H12N2O5S
Molecular Weight308.31 g/mol
Exact Mass308.05
IUPAC Namemethyl 4-methylsulfonyl-6-oxo-2-phenyl-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)c1c(S(C)(=O)=O)nc(-c2ccccc2)[nH]c1=O
InChIInChI=1S/C13H12N2O5S/c1-20-13(17)9-11(16)14-10(8-6-4-3-5-7-8)15-12(9)21(2,18)19/h3-7H,1-2H3,(H,14,15,16)
InChIKeyLJBFDDHUPCXESI-UHFFFAOYSA-N
XLogP0.63
TPSA106.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.31
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methylsulfonyl-6-oxo-2-phenyl-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 4-methylsulfonyl-6-oxo-2-phenyl-1H-pyrimidine-5-carboxylate (CID 135401347) is methyl 4-methylsulfonyl-6-oxo-2-phenyl-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-methylsulfonyl-6-oxo-2-phenyl-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-methylsulfonyl-6-oxo-2-phenyl-1H-pyrimidine-5-carboxylate is COC(=O)c1c(S(C)(=O)=O)nc(-c2ccccc2)[nH]c1=O.
What is the InChIKey of methyl 4-methylsulfonyl-6-oxo-2-phenyl-1H-pyrimidine-5-carboxylate?
The InChIKey is LJBFDDHUPCXESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O5S/c1-20-13(17)9-11(16)14-10(8-6-4-3-5-7-8)15-12(9)21(2,18)19/h3-7H,1-2H3,(H,14,15,16).
What are the key properties of methyl 4-methylsulfonyl-6-oxo-2-phenyl-1H-pyrimidine-5-carboxylate?
methyl 4-methylsulfonyl-6-oxo-2-phenyl-1H-pyrimidine-5-carboxylate has a molecular weight of 308.31 g/mol, XLogP of 0.63, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methylsulfonyl-6-oxo-2-phenyl-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 135401347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).