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

C14H14N2O3S — CID 23910991

IUPACethyl 4-methylsulfanyl-6-oxo-2-phenyl-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(SC)nc(-c2ccccc2)[nH]c1=O
InChIInChI=1S/C14H14N2O3S/c1-3-19-14(18)10-12(17)15-11(16-13(10)20-2)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3,(H,15,16,17)
InChIKeyIERZTFJLYBWWHX-UHFFFAOYSA-N
MW290.34 g/mol
LogP2.34
Rot. Bonds4

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

ethyl 4-methylsulfanyl-6-oxo-2-phenyl-1H-pyrimidine-5-carboxylate (PubChem CID 23910991) has the molecular formula C14H14N2O3S and a molecular weight of 290.34 g/mol. Its IUPAC name is ethyl 4-methylsulfanyl-6-oxo-2-phenyl-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methylsulfanyl-6-oxo-2-phenyl-1H-pyrimidine-5-carboxylate
PubChem CID23910991
Molecular FormulaC14H14N2O3S
Molecular Weight290.34 g/mol
Exact Mass290.07
IUPAC Nameethyl 4-methylsulfanyl-6-oxo-2-phenyl-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(SC)nc(-c2ccccc2)[nH]c1=O
InChIInChI=1S/C14H14N2O3S/c1-3-19-14(18)10-12(17)15-11(16-13(10)20-2)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3,(H,15,16,17)
InChIKeyIERZTFJLYBWWHX-UHFFFAOYSA-N
XLogP2.34
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methylsulfanyl-6-oxo-2-phenyl-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-methylsulfanyl-6-oxo-2-phenyl-1H-pyrimidine-5-carboxylate (CID 23910991) is ethyl 4-methylsulfanyl-6-oxo-2-phenyl-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-methylsulfanyl-6-oxo-2-phenyl-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-methylsulfanyl-6-oxo-2-phenyl-1H-pyrimidine-5-carboxylate is CCOC(=O)c1c(SC)nc(-c2ccccc2)[nH]c1=O.
What is the InChIKey of ethyl 4-methylsulfanyl-6-oxo-2-phenyl-1H-pyrimidine-5-carboxylate?
The InChIKey is IERZTFJLYBWWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3S/c1-3-19-14(18)10-12(17)15-11(16-13(10)20-2)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3,(H,15,16,17).
What are the key properties of ethyl 4-methylsulfanyl-6-oxo-2-phenyl-1H-pyrimidine-5-carboxylate?
ethyl 4-methylsulfanyl-6-oxo-2-phenyl-1H-pyrimidine-5-carboxylate has a molecular weight of 290.34 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methylsulfanyl-6-oxo-2-phenyl-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 23910991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).