diethyl 6-methyl-2-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3,5-dicarboxylate

C18H19F3N2O4S — CID 14788035

IUPACdiethyl 6-methyl-2-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(=S)N(C(=O)OCC)C1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H19F3N2O4S/c1-4-26-15(24)13-10(3)22-16(28)23(17(25)27-5-2)14(13)11-7-6-8-12(9-11)18(19,20)21/h6-9,14H,4-5H2,1-3H3,(H,22,28)
InChIKeyZZMIGJLFGMAMOW-UHFFFAOYSA-N
MW416.42 g/mol
LogP3.93
Rot. Bonds4

About diethyl 6-methyl-2-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3,5-dicarboxylate

diethyl 6-methyl-2-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3,5-dicarboxylate (PubChem CID 14788035) has the molecular formula C18H19F3N2O4S and a molecular weight of 416.42 g/mol. Its IUPAC name is diethyl 6-methyl-2-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 6-methyl-2-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3,5-dicarboxylate
PubChem CID14788035
Molecular FormulaC18H19F3N2O4S
Molecular Weight416.42 g/mol
Exact Mass416.10
IUPAC Namediethyl 6-methyl-2-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(=S)N(C(=O)OCC)C1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H19F3N2O4S/c1-4-26-15(24)13-10(3)22-16(28)23(17(25)27-5-2)14(13)11-7-6-8-12(9-11)18(19,20)21/h6-9,14H,4-5H2,1-3H3,(H,22,28)
InChIKeyZZMIGJLFGMAMOW-UHFFFAOYSA-N
XLogP3.93
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.42
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 6-methyl-2-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3,5-dicarboxylate?
The IUPAC name of diethyl 6-methyl-2-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3,5-dicarboxylate (CID 14788035) is diethyl 6-methyl-2-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 6-methyl-2-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3,5-dicarboxylate?
The canonical SMILES for diethyl 6-methyl-2-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(=S)N(C(=O)OCC)C1c1cccc(C(F)(F)F)c1.
What is the InChIKey of diethyl 6-methyl-2-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3,5-dicarboxylate?
The InChIKey is ZZMIGJLFGMAMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2O4S/c1-4-26-15(24)13-10(3)22-16(28)23(17(25)27-5-2)14(13)11-7-6-8-12(9-11)18(19,20)21/h6-9,14H,4-5H2,1-3H3,(H,22,28).
What are the key properties of diethyl 6-methyl-2-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3,5-dicarboxylate?
diethyl 6-methyl-2-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3,5-dicarboxylate has a molecular weight of 416.42 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 6-methyl-2-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3,5-dicarboxylate is sourced from PubChem (CID 14788035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).