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

C26H28F3N3O4S — CID 15005699

IUPAC5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-ethyl 6-methyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3,5-dicarboxylate
SMILESCCOC(=O)N1C(=S)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C26H28F3N3O4S/c1-4-35-25(34)32-22(19-12-8-9-13-20(19)26(27,28)29)21(17(2)30-24(32)37)23(33)36-15-14-31(3)16-18-10-6-5-7-11-18/h5-13,22H,4,14-16H2,1-3H3,(H,30,37)
InChIKeyNSIBEYOGTXSRAD-UHFFFAOYSA-N
MW535.59 g/mol
LogP5.04
Rot. Bonds8

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

5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-ethyl 6-methyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3,5-dicarboxylate (PubChem CID 15005699) has the molecular formula C26H28F3N3O4S and a molecular weight of 535.59 g/mol. Its IUPAC name is 5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-ethyl 6-methyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-ethyl 6-methyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3,5-dicarboxylate
PubChem CID15005699
Molecular FormulaC26H28F3N3O4S
Molecular Weight535.59 g/mol
Exact Mass535.18
IUPAC Name5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-ethyl 6-methyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3,5-dicarboxylate
SMILESCCOC(=O)N1C(=S)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1ccccc1C(F)(F)F
InChIInChI=1S/C26H28F3N3O4S/c1-4-35-25(34)32-22(19-12-8-9-13-20(19)26(27,28)29)21(17(2)30-24(32)37)23(33)36-15-14-31(3)16-18-10-6-5-7-11-18/h5-13,22H,4,14-16H2,1-3H3,(H,30,37)
InChIKeyNSIBEYOGTXSRAD-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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Related Compounds

4-(3,4-Difluoro-phenyl)-6-methoxymethyl-3-[3-(4-methyl-4-phenyl-piperidin-1-yl)-propylcarbamoyl]-2-oxo-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid methyl ester
CID 11757736
Ethyl 3-acetyl-6-methyl-4-phenyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CID 2768148
Ethyl 3-formyl-6-methyl-4-phenyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2775490
ethyl 6-methyl-4-(2-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2907041
3-O-[1-[(4-fluorophenyl)methyl]piperidin-4-yl] 5-O-propan-2-yl 6-methyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3,5-dicarboxylate
CID 10008628
Diethyl 6-methyl-2-sulfanylidene-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3,5-dicarboxylate
CID 14788035
Diethyl 6-methyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3,5-dicarboxylate
CID 14788036
Propan-2-yl 3-carbamoyl-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate
CID 14801752
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
3-O-(1-benzylpiperidin-4-yl) 5-O-ethyl 6-methyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3,5-dicarboxylate
CID 15005717
3-O-[(3S)-1-benzylpyrrolidin-3-yl] 5-O-ethyl 6-methyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3,5-dicarboxylate
CID 15005718
3-O-(1-benzylpiperidin-4-yl) 5-O-propan-2-yl 6-methyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3,5-dicarboxylate
CID 15005719

Frequently Asked Questions

What is the IUPAC name of 5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-ethyl 6-methyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3,5-dicarboxylate?
The IUPAC name of 5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-ethyl 6-methyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3,5-dicarboxylate (CID 15005699) is 5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-ethyl 6-methyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-ethyl 6-methyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3,5-dicarboxylate?
The canonical SMILES for 5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-ethyl 6-methyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3,5-dicarboxylate is CCOC(=O)N1C(=S)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1ccccc1C(F)(F)F.
What is the InChIKey of 5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-ethyl 6-methyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3,5-dicarboxylate?
The InChIKey is NSIBEYOGTXSRAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N3O4S/c1-4-35-25(34)32-22(19-12-8-9-13-20(19)26(27,28)29)21(17(2)30-24(32)37)23(33)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 5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-ethyl 6-methyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3,5-dicarboxylate?
5-O-[2-[benzyl(methyl)amino]ethyl] 3-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 5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-ethyl 6-methyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3,5-dicarboxylate is sourced from PubChem (CID 15005699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).