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

C13H12N2O3S — CID 2774916

IUPACmethyl 4-methylsulfanyl-6-oxo-2-phenyl-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)c1c(SC)nc(-c2ccccc2)[nH]c1=O
InChIInChI=1S/C13H12N2O3S/c1-18-13(17)9-11(16)14-10(15-12(9)19-2)8-6-4-3-5-7-8/h3-7H,1-2H3,(H,14,15,16)
InChIKeyDUFVWIHMRDQMJJ-UHFFFAOYSA-N
MW276.32 g/mol
LogP1.95
Rot. Bonds3

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

methyl 4-methylsulfanyl-6-oxo-2-phenyl-1H-pyrimidine-5-carboxylate (PubChem CID 2774916) has the molecular formula C13H12N2O3S and a molecular weight of 276.32 g/mol. Its IUPAC name is methyl 4-methylsulfanyl-6-oxo-2-phenyl-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-methylsulfanyl-6-oxo-2-phenyl-1H-pyrimidine-5-carboxylate
PubChem CID2774916
Molecular FormulaC13H12N2O3S
Molecular Weight276.32 g/mol
Exact Mass276.06
IUPAC Namemethyl 4-methylsulfanyl-6-oxo-2-phenyl-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)c1c(SC)nc(-c2ccccc2)[nH]c1=O
InChIInChI=1S/C13H12N2O3S/c1-18-13(17)9-11(16)14-10(15-12(9)19-2)8-6-4-3-5-7-8/h3-7H,1-2H3,(H,14,15,16)
InChIKeyDUFVWIHMRDQMJJ-UHFFFAOYSA-N
XLogP1.95
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 4-hydroxy-2-phenylpyrimidine-5-carboxylate
CID 657593
methyl 6-methylsulfonyl-4-oxo-2-phenyl-1H-pyrimidine-5-carboxylate
CID 135401347
ethyl 2-(2-fluorophenyl)-6-oxo-1H-pyrimidine-5-carboxylate
CID 12535796
ethyl 2-(2-methylsulfanylphenyl)-6-oxo-1H-pyrimidine-5-carboxylate
CID 12535810
Ethyl 1,6-Dihydro-6-oxo-2-(2-ethylthiophenyl)-pyrimidine-5-carboxylate
CID 12535811
ethyl 6-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-5-carboxylate
CID 12535812
Ethyl 4-hydroxy-2-(4'-trifluoromethylphenyl)pyrimidine-5-carboxylate
CID 12535815
Ethyl 1-methyl-6-oxo-2-phenylpyrimidine-5-carboxylate
CID 12535879
Ethyl 4-methyl-2-phenyl-6-thioxo-1,6-dihydro-5-pyrimidinecarboxylate
CID 13016357
methyl 4-(2-hydroxyethoxy)-6-oxo-2-phenyl-1H-pyrimidine-5-carboxylate
CID 14975416
methyl 4-methylsulfanyl-2-phenyl-6-sulfanylidene-1H-pyrimidine-5-carboxylate
CID 134914805
Methyl (6-hydroxy-2-phenylpyrimidin-4-yl)acetate
CID 135657771

Frequently Asked Questions

What is the IUPAC name of methyl 4-methylsulfanyl-6-oxo-2-phenyl-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 4-methylsulfanyl-6-oxo-2-phenyl-1H-pyrimidine-5-carboxylate (CID 2774916) is methyl 4-methylsulfanyl-6-oxo-2-phenyl-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-methylsulfanyl-6-oxo-2-phenyl-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-methylsulfanyl-6-oxo-2-phenyl-1H-pyrimidine-5-carboxylate is COC(=O)c1c(SC)nc(-c2ccccc2)[nH]c1=O.
What is the InChIKey of methyl 4-methylsulfanyl-6-oxo-2-phenyl-1H-pyrimidine-5-carboxylate?
The InChIKey is DUFVWIHMRDQMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3S/c1-18-13(17)9-11(16)14-10(15-12(9)19-2)8-6-4-3-5-7-8/h3-7H,1-2H3,(H,14,15,16).
What are the key properties of methyl 4-methylsulfanyl-6-oxo-2-phenyl-1H-pyrimidine-5-carboxylate?
methyl 4-methylsulfanyl-6-oxo-2-phenyl-1H-pyrimidine-5-carboxylate has a molecular weight of 276.32 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methylsulfanyl-6-oxo-2-phenyl-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 2774916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).