ethyl 4-(4,6-dimethoxypyrimidin-5-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

C14H18N4O4S — CID 4896650

IUPACethyl 4-(4,6-dimethoxypyrimidin-5-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=S)NC1c1c(OC)ncnc1OC
InChIInChI=1S/C14H18N4O4S/c1-5-22-13(19)8-7(2)17-14(23)18-10(8)9-11(20-3)15-6-16-12(9)21-4/h6,10H,5H2,1-4H3,(H2,17,18,23)
InChIKeyCPPAFNLHDHEBMU-UHFFFAOYSA-N
MW338.39 g/mol
LogP0.85
Rot. Bonds5

About ethyl 4-(4,6-dimethoxypyrimidin-5-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 4-(4,6-dimethoxypyrimidin-5-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 4896650) has the molecular formula C14H18N4O4S and a molecular weight of 338.39 g/mol. Its IUPAC name is ethyl 4-(4,6-dimethoxypyrimidin-5-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4,6-dimethoxypyrimidin-5-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID4896650
Molecular FormulaC14H18N4O4S
Molecular Weight338.39 g/mol
Exact Mass338.10
IUPAC Nameethyl 4-(4,6-dimethoxypyrimidin-5-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=S)NC1c1c(OC)ncnc1OC
InChIInChI=1S/C14H18N4O4S/c1-5-22-13(19)8-7(2)17-14(23)18-10(8)9-11(20-3)15-6-16-12(9)21-4/h6,10H,5H2,1-4H3,(H2,17,18,23)
InChIKeyCPPAFNLHDHEBMU-UHFFFAOYSA-N
XLogP0.85
TPSA94.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze ethyl 4-(4,6-dimethoxypyrimidin-5-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl (4R)-6-methyl-2-sulfanylidene-4-(2,4,6-trimethylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8651742
ethyl (4S)-4-(2,6-dichlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7973617
diethyl 2,6-diamino-4-(4,6-dimethoxypyrimidin-5-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70631685
ethyl (4S)-6-methyl-2-sulfanylidene-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1151109
ethyl 6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2737412
ethyl (4S)-6-methyl-4-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 716457
ethyl (4S)-4-(2,7-dimethoxynaphthalen-1-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1270992
ethyl (4R)-4-(3-methoxy-4-methylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1072925
ethyl (4S)-4-(2-ethoxy-3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1084004
ethyl 4-(2-ethoxy-3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2931246
ethyl (4S)-4-(2-hydroxy-3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 976607
ethyl 4-(2,3-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3101092

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4,6-dimethoxypyrimidin-5-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(4,6-dimethoxypyrimidin-5-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 4896650) is ethyl 4-(4,6-dimethoxypyrimidin-5-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(4,6-dimethoxypyrimidin-5-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(4,6-dimethoxypyrimidin-5-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(=S)NC1c1c(OC)ncnc1OC.
What is the InChIKey of ethyl 4-(4,6-dimethoxypyrimidin-5-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is CPPAFNLHDHEBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O4S/c1-5-22-13(19)8-7(2)17-14(23)18-10(8)9-11(20-3)15-6-16-12(9)21-4/h6,10H,5H2,1-4H3,(H2,17,18,23).
What are the key properties of ethyl 4-(4,6-dimethoxypyrimidin-5-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-(4,6-dimethoxypyrimidin-5-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 338.39 g/mol, XLogP of 0.85, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4,6-dimethoxypyrimidin-5-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 4896650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).