ethyl 6-(4-fluorophenyl)-4-methyl-2-sulfanylidene-3-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate

C21H18F4N2O2S — CID 102120401

IUPACethyl 6-(4-fluorophenyl)-4-methyl-2-sulfanylidene-3-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(c2ccccc2C(F)(F)F)C(=S)NC1c1ccc(F)cc1
InChIInChI=1S/C21H18F4N2O2S/c1-3-29-19(28)17-12(2)27(16-7-5-4-6-15(16)21(23,24)25)20(30)26-18(17)13-8-10-14(22)11-9-13/h4-11,18H,3H2,1-2H3,(H,26,30)
InChIKeyCWSYHLDRAJNBPD-UHFFFAOYSA-N
MW438.45 g/mol
LogP5.12
Rot. Bonds4

About ethyl 6-(4-fluorophenyl)-4-methyl-2-sulfanylidene-3-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate

ethyl 6-(4-fluorophenyl)-4-methyl-2-sulfanylidene-3-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 102120401) has the molecular formula C21H18F4N2O2S and a molecular weight of 438.45 g/mol. Its IUPAC name is ethyl 6-(4-fluorophenyl)-4-methyl-2-sulfanylidene-3-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-(4-fluorophenyl)-4-methyl-2-sulfanylidene-3-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
PubChem CID102120401
Molecular FormulaC21H18F4N2O2S
Molecular Weight438.45 g/mol
Exact Mass438.10
IUPAC Nameethyl 6-(4-fluorophenyl)-4-methyl-2-sulfanylidene-3-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(c2ccccc2C(F)(F)F)C(=S)NC1c1ccc(F)cc1
InChIInChI=1S/C21H18F4N2O2S/c1-3-29-19(28)17-12(2)27(16-7-5-4-6-15(16)21(23,24)25)20(30)26-18(17)13-8-10-14(22)11-9-13/h4-11,18H,3H2,1-2H3,(H,26,30)
InChIKeyCWSYHLDRAJNBPD-UHFFFAOYSA-N
XLogP5.12
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.45
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 ethyl 6-(4-fluorophenyl)-4-methyl-2-sulfanylidene-3-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-(4-fluorophenyl)-4-methyl-2-sulfanylidene-3-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate (CID 102120401) is ethyl 6-(4-fluorophenyl)-4-methyl-2-sulfanylidene-3-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-(4-fluorophenyl)-4-methyl-2-sulfanylidene-3-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-(4-fluorophenyl)-4-methyl-2-sulfanylidene-3-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C)N(c2ccccc2C(F)(F)F)C(=S)NC1c1ccc(F)cc1.
What is the InChIKey of ethyl 6-(4-fluorophenyl)-4-methyl-2-sulfanylidene-3-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is CWSYHLDRAJNBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4N2O2S/c1-3-29-19(28)17-12(2)27(16-7-5-4-6-15(16)21(23,24)25)20(30)26-18(17)13-8-10-14(22)11-9-13/h4-11,18H,3H2,1-2H3,(H,26,30).
What are the key properties of ethyl 6-(4-fluorophenyl)-4-methyl-2-sulfanylidene-3-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
ethyl 6-(4-fluorophenyl)-4-methyl-2-sulfanylidene-3-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 438.45 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(4-fluorophenyl)-4-methyl-2-sulfanylidene-3-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 102120401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).