3-O-[2-[benzyl(methyl)amino]ethyl] 5-O-ethyl 6-methyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3,5-dicarboxylate

C26H28F3N3O4S — CID 15005715

IUPAC3-O-[2-[benzyl(methyl)amino]ethyl] 5-O-ethyl 6-methyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(=S)N(C(=O)OCCN(C)Cc2ccccc2)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C26H28F3N3O4S/c1-4-35-23(33)21-17(2)30-24(37)32(22(21)19-12-8-9-13-20(19)26(27,28)29)25(34)36-15-14-31(3)16-18-10-6-5-7-11-18/h5-13,22H,4,14-16H2,1-3H3,(H,30,37)
InChIKeyWDPJYMMBTLYSGC-UHFFFAOYSA-N
MW535.59 g/mol
LogP5.04
Rot. Bonds8

About 3-O-[2-[benzyl(methyl)amino]ethyl] 5-O-ethyl 6-methyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3,5-dicarboxylate

3-O-[2-[benzyl(methyl)amino]ethyl] 5-O-ethyl 6-methyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3,5-dicarboxylate (PubChem CID 15005715) has the molecular formula C26H28F3N3O4S and a molecular weight of 535.59 g/mol. Its IUPAC name is 3-O-[2-[benzyl(methyl)amino]ethyl] 5-O-ethyl 6-methyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-[2-[benzyl(methyl)amino]ethyl] 5-O-ethyl 6-methyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3,5-dicarboxylate
PubChem CID15005715
Molecular FormulaC26H28F3N3O4S
Molecular Weight535.59 g/mol
Exact Mass535.18
IUPAC Name3-O-[2-[benzyl(methyl)amino]ethyl] 5-O-ethyl 6-methyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(=S)N(C(=O)OCCN(C)Cc2ccccc2)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C26H28F3N3O4S/c1-4-35-23(33)21-17(2)30-24(37)32(22(21)19-12-8-9-13-20(19)26(27,28)29)25(34)36-15-14-31(3)16-18-10-6-5-7-11-18/h5-13,22H,4,14-16H2,1-3H3,(H,30,37)
InChIKeyWDPJYMMBTLYSGC-UHFFFAOYSA-N
XLogP5.04
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.59
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3-O-[2-[benzyl(methyl)amino]ethyl] 5-O-ethyl 6-methyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3,5-dicarboxylate?
The IUPAC name of 3-O-[2-[benzyl(methyl)amino]ethyl] 5-O-ethyl 6-methyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3,5-dicarboxylate (CID 15005715) is 3-O-[2-[benzyl(methyl)amino]ethyl] 5-O-ethyl 6-methyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-[2-[benzyl(methyl)amino]ethyl] 5-O-ethyl 6-methyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3,5-dicarboxylate?
The canonical SMILES for 3-O-[2-[benzyl(methyl)amino]ethyl] 5-O-ethyl 6-methyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(=S)N(C(=O)OCCN(C)Cc2ccccc2)C1c1ccccc1C(F)(F)F.
What is the InChIKey of 3-O-[2-[benzyl(methyl)amino]ethyl] 5-O-ethyl 6-methyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3,5-dicarboxylate?
The InChIKey is WDPJYMMBTLYSGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N3O4S/c1-4-35-23(33)21-17(2)30-24(37)32(22(21)19-12-8-9-13-20(19)26(27,28)29)25(34)36-15-14-31(3)16-18-10-6-5-7-11-18/h5-13,22H,4,14-16H2,1-3H3,(H,30,37).
What are the key properties of 3-O-[2-[benzyl(methyl)amino]ethyl] 5-O-ethyl 6-methyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3,5-dicarboxylate?
3-O-[2-[benzyl(methyl)amino]ethyl] 5-O-ethyl 6-methyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3,5-dicarboxylate has a molecular weight of 535.59 g/mol, XLogP of 5.04, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[2-[benzyl(methyl)amino]ethyl] 5-O-ethyl 6-methyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3,5-dicarboxylate is sourced from PubChem (CID 15005715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).