methyl 2-(4-methylphenyl)-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxylate

C14H14N2O3S — CID 13154292

IUPACmethyl 2-(4-methylphenyl)-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)c1c(SC)nc(-c2ccc(C)cc2)[nH]c1=O
InChIInChI=1S/C14H14N2O3S/c1-8-4-6-9(7-5-8)11-15-12(17)10(14(18)19-2)13(16-11)20-3/h4-7H,1-3H3,(H,15,16,17)
InChIKeyKVRGVINYWDJJIE-UHFFFAOYSA-N
MW290.34 g/mol
LogP2.25
Rot. Bonds3

About methyl 2-(4-methylphenyl)-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxylate

methyl 2-(4-methylphenyl)-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxylate (PubChem CID 13154292) has the molecular formula C14H14N2O3S and a molecular weight of 290.34 g/mol. Its IUPAC name is methyl 2-(4-methylphenyl)-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-methylphenyl)-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxylate
PubChem CID13154292
Molecular FormulaC14H14N2O3S
Molecular Weight290.34 g/mol
Exact Mass290.07
IUPAC Namemethyl 2-(4-methylphenyl)-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)c1c(SC)nc(-c2ccc(C)cc2)[nH]c1=O
InChIInChI=1S/C14H14N2O3S/c1-8-4-6-9(7-5-8)11-15-12(17)10(14(18)19-2)13(16-11)20-3/h4-7H,1-3H3,(H,15,16,17)
InChIKeyKVRGVINYWDJJIE-UHFFFAOYSA-N
XLogP2.25
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 52.25
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
Methyl 4-(methylsulfanyl)-6-oxo-2-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 2774916
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 4-hydroxy-2-(4'-trifluoromethylphenyl)pyrimidine-5-carboxylate
CID 12535815
2-(4-Methylphenyl)-4-(methylsulfanyl)-6-oxo-1,6-dihydro-5-pyrimidinecarbonitrile
CID 834813
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
Ethyl 4-(methylsulfanyl)-6-oxo-2-phenyl-1,6-dihydro-5-pyrimidinecarboxylate
CID 23910991
ethyl 6-oxo-2,4-diphenyl-1H-pyrimidine-5-carboxylate
CID 136051309

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-methylphenyl)-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 2-(4-methylphenyl)-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxylate (CID 13154292) is methyl 2-(4-methylphenyl)-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 2-(4-methylphenyl)-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 2-(4-methylphenyl)-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxylate is COC(=O)c1c(SC)nc(-c2ccc(C)cc2)[nH]c1=O.
What is the InChIKey of methyl 2-(4-methylphenyl)-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxylate?
The InChIKey is KVRGVINYWDJJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3S/c1-8-4-6-9(7-5-8)11-15-12(17)10(14(18)19-2)13(16-11)20-3/h4-7H,1-3H3,(H,15,16,17).
What are the key properties of methyl 2-(4-methylphenyl)-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxylate?
methyl 2-(4-methylphenyl)-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxylate has a molecular weight of 290.34 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-methylphenyl)-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 13154292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).