ethyl 4-benzylsulfanyl-6-methyl-2-oxo-5H-pyrimidine-5-carboxylate

C15H16N2O3S — CID 78458234

IUPACethyl 4-benzylsulfanyl-6-methyl-2-oxo-5H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1C(C)=NC(=O)N=C1SCc1ccccc1
InChIInChI=1S/C15H16N2O3S/c1-3-20-14(18)12-10(2)16-15(19)17-13(12)21-9-11-7-5-4-6-8-11/h4-8,12H,3,9H2,1-2H3
InChIKeyMEFRGQRUVNOENK-UHFFFAOYSA-N
MW304.37 g/mol
LogP3.09
Rot. Bonds4

About ethyl 4-benzylsulfanyl-6-methyl-2-oxo-5H-pyrimidine-5-carboxylate

ethyl 4-benzylsulfanyl-6-methyl-2-oxo-5H-pyrimidine-5-carboxylate (PubChem CID 78458234) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is ethyl 4-benzylsulfanyl-6-methyl-2-oxo-5H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-benzylsulfanyl-6-methyl-2-oxo-5H-pyrimidine-5-carboxylate
PubChem CID78458234
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Nameethyl 4-benzylsulfanyl-6-methyl-2-oxo-5H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1C(C)=NC(=O)N=C1SCc1ccccc1
InChIInChI=1S/C15H16N2O3S/c1-3-20-14(18)12-10(2)16-15(19)17-13(12)21-9-11-7-5-4-6-8-11/h4-8,12H,3,9H2,1-2H3
InChIKeyMEFRGQRUVNOENK-UHFFFAOYSA-N
XLogP3.09
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-5H-pyrimidine-5-carboxylate
CID 78458291
ethyl 4-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-5H-pyrimidine-5-carboxylate
CID 78458254
2-[(5-ethoxycarbonyl-6-methyl-2-oxo-5H-pyrimidin-4-yl)sulfanyl]hexanoic acid
CID 73452323
ethyl 4-oxo-2,6-diphenyl-3H-pyridine-3-carboxylate
CID 70373641
ethyl 2-(2-benzylsulfanylimidazol-1-yl)acetate
CID 122714791
ethyl (5E)-2-methyl-4-oxo-5-[(3-phenoxyphenyl)methylidene]-3H-pyrrole-3-carboxylate
CID 6921151
ethyl 4-oxo-2-phenyl-1,3-thiazole-5-carboxylate
CID 71610298
ethyl 4-benzylsulfanyl-3-hydroxy-2,2,4-trimethylpentanoate
CID 10852469
ethyl 3-benzyloxirane-2-carboxylate
CID 526766
2,5-bis(benzylsulfanyl)cyclohexa-2,5-diene-1,4-dione
CID 54305778
ethyl 4-benzyl-3-oxo-1,4-benzoxazine-2-carboxylate
CID 10662803
ethyl 4-(benzylsulfanylmethyl)-4-hydroxycyclohexane-1-carboxylate
CID 106497946

Frequently Asked Questions

What is the IUPAC name of ethyl 4-benzylsulfanyl-6-methyl-2-oxo-5H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-benzylsulfanyl-6-methyl-2-oxo-5H-pyrimidine-5-carboxylate (CID 78458234) is ethyl 4-benzylsulfanyl-6-methyl-2-oxo-5H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-benzylsulfanyl-6-methyl-2-oxo-5H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-benzylsulfanyl-6-methyl-2-oxo-5H-pyrimidine-5-carboxylate is CCOC(=O)C1C(C)=NC(=O)N=C1SCc1ccccc1.
What is the InChIKey of ethyl 4-benzylsulfanyl-6-methyl-2-oxo-5H-pyrimidine-5-carboxylate?
The InChIKey is MEFRGQRUVNOENK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S/c1-3-20-14(18)12-10(2)16-15(19)17-13(12)21-9-11-7-5-4-6-8-11/h4-8,12H,3,9H2,1-2H3.
What are the key properties of ethyl 4-benzylsulfanyl-6-methyl-2-oxo-5H-pyrimidine-5-carboxylate?
ethyl 4-benzylsulfanyl-6-methyl-2-oxo-5H-pyrimidine-5-carboxylate has a molecular weight of 304.37 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-benzylsulfanyl-6-methyl-2-oxo-5H-pyrimidine-5-carboxylate is sourced from PubChem (CID 78458234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).