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

C21H19F3N2O2S — CID 24871350

IUPACmethyl (6S)-3-benzyl-4-methyl-2-sulfanylidene-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(Cc2ccccc2)C(=S)N[C@H]1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H19F3N2O2S/c1-13-17(19(27)28-2)18(15-9-6-10-16(11-15)21(22,23)24)25-20(29)26(13)12-14-7-4-3-5-8-14/h3-11,18H,12H2,1-2H3,(H,25,29)/t18-/m0/s1
InChIKeyLRKKMAAVPZGDIY-SFHVURJKSA-N
MW420.46 g/mol
LogP4.58
Rot. Bonds4

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

methyl (6S)-3-benzyl-4-methyl-2-sulfanylidene-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 24871350) has the molecular formula C21H19F3N2O2S and a molecular weight of 420.46 g/mol. Its IUPAC name is methyl (6S)-3-benzyl-4-methyl-2-sulfanylidene-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-3-benzyl-4-methyl-2-sulfanylidene-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
PubChem CID24871350
Molecular FormulaC21H19F3N2O2S
Molecular Weight420.46 g/mol
Exact Mass420.11
IUPAC Namemethyl (6S)-3-benzyl-4-methyl-2-sulfanylidene-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(Cc2ccccc2)C(=S)N[C@H]1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H19F3N2O2S/c1-13-17(19(27)28-2)18(15-9-6-10-16(11-15)21(22,23)24)25-20(29)26(13)12-14-7-4-3-5-8-14/h3-11,18H,12H2,1-2H3,(H,25,29)/t18-/m0/s1
InChIKeyLRKKMAAVPZGDIY-SFHVURJKSA-N
XLogP4.58
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 54.58
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 methyl (6S)-3-benzyl-4-methyl-2-sulfanylidene-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl (6S)-3-benzyl-4-methyl-2-sulfanylidene-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate (CID 24871350) is methyl (6S)-3-benzyl-4-methyl-2-sulfanylidene-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl (6S)-3-benzyl-4-methyl-2-sulfanylidene-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl (6S)-3-benzyl-4-methyl-2-sulfanylidene-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C)N(Cc2ccccc2)C(=S)N[C@H]1c1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl (6S)-3-benzyl-4-methyl-2-sulfanylidene-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is LRKKMAAVPZGDIY-SFHVURJKSA-N. The full InChI is InChI=1S/C21H19F3N2O2S/c1-13-17(19(27)28-2)18(15-9-6-10-16(11-15)21(22,23)24)25-20(29)26(13)12-14-7-4-3-5-8-14/h3-11,18H,12H2,1-2H3,(H,25,29)/t18-/m0/s1.
What are the key properties of methyl (6S)-3-benzyl-4-methyl-2-sulfanylidene-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
methyl (6S)-3-benzyl-4-methyl-2-sulfanylidene-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 420.46 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-3-benzyl-4-methyl-2-sulfanylidene-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 24871350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).