ethyl 4-methyl-6-[[2-(4-methylphenyl)sulfanylacetyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C18H22N2O5S — CID 25163260

IUPACethyl 4-methyl-6-[[2-(4-methylphenyl)sulfanylacetyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)CSc2ccc(C)cc2)NC(=O)NC1C
InChIInChI=1S/C18H22N2O5S/c1-4-24-17(22)16-12(3)19-18(23)20-14(16)9-25-15(21)10-26-13-7-5-11(2)6-8-13/h5-8,12H,4,9-10H2,1-3H3,(H2,19,20,23)
InChIKeyWRUAWILFGRLWTK-UHFFFAOYSA-N
MW378.45 g/mol
LogP2.15
Rot. Bonds7

About ethyl 4-methyl-6-[[2-(4-methylphenyl)sulfanylacetyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 4-methyl-6-[[2-(4-methylphenyl)sulfanylacetyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 25163260) has the molecular formula C18H22N2O5S and a molecular weight of 378.45 g/mol. Its IUPAC name is ethyl 4-methyl-6-[[2-(4-methylphenyl)sulfanylacetyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-6-[[2-(4-methylphenyl)sulfanylacetyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID25163260
Molecular FormulaC18H22N2O5S
Molecular Weight378.45 g/mol
Exact Mass378.12
IUPAC Nameethyl 4-methyl-6-[[2-(4-methylphenyl)sulfanylacetyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)CSc2ccc(C)cc2)NC(=O)NC1C
InChIInChI=1S/C18H22N2O5S/c1-4-24-17(22)16-12(3)19-18(23)20-14(16)9-25-15(21)10-26-13-7-5-11(2)6-8-13/h5-8,12H,4,9-10H2,1-3H3,(H2,19,20,23)
InChIKeyWRUAWILFGRLWTK-UHFFFAOYSA-N
XLogP2.15
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-6-[[2-(4-methylphenyl)sulfanylacetyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-methyl-6-[[2-(4-methylphenyl)sulfanylacetyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 25163260) is ethyl 4-methyl-6-[[2-(4-methylphenyl)sulfanylacetyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-6-[[2-(4-methylphenyl)sulfanylacetyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-6-[[2-(4-methylphenyl)sulfanylacetyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COC(=O)CSc2ccc(C)cc2)NC(=O)NC1C.
What is the InChIKey of ethyl 4-methyl-6-[[2-(4-methylphenyl)sulfanylacetyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is WRUAWILFGRLWTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5S/c1-4-24-17(22)16-12(3)19-18(23)20-14(16)9-25-15(21)10-26-13-7-5-11(2)6-8-13/h5-8,12H,4,9-10H2,1-3H3,(H2,19,20,23).
What are the key properties of ethyl 4-methyl-6-[[2-(4-methylphenyl)sulfanylacetyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-methyl-6-[[2-(4-methylphenyl)sulfanylacetyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 378.45 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-6-[[2-(4-methylphenyl)sulfanylacetyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 25163260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).