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

C20H17F3N2O2S — CID 3336576

IUPACmethyl 4-methyl-3-phenyl-2-sulfanylidene-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(c2ccccc2)C(=S)NC1c1ccccc1C(F)(F)F
InChIInChI=1S/C20H17F3N2O2S/c1-12-16(18(26)27-2)17(14-10-6-7-11-15(14)20(21,22)23)24-19(28)25(12)13-8-4-3-5-9-13/h3-11,17H,1-2H3,(H,24,28)
InChIKeyLNQQIKJLUNIPGB-UHFFFAOYSA-N
MW406.43 g/mol
LogP4.59
Rot. Bonds3

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

methyl 4-methyl-3-phenyl-2-sulfanylidene-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 3336576) has the molecular formula C20H17F3N2O2S and a molecular weight of 406.43 g/mol. Its IUPAC name is methyl 4-methyl-3-phenyl-2-sulfanylidene-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-3-phenyl-2-sulfanylidene-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
PubChem CID3336576
Molecular FormulaC20H17F3N2O2S
Molecular Weight406.43 g/mol
Exact Mass406.10
IUPAC Namemethyl 4-methyl-3-phenyl-2-sulfanylidene-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(c2ccccc2)C(=S)NC1c1ccccc1C(F)(F)F
InChIInChI=1S/C20H17F3N2O2S/c1-12-16(18(26)27-2)17(14-10-6-7-11-15(14)20(21,22)23)24-19(28)25(12)13-8-4-3-5-9-13/h3-11,17H,1-2H3,(H,24,28)
InChIKeyLNQQIKJLUNIPGB-UHFFFAOYSA-N
XLogP4.59
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 54.59
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 4-methyl-3-phenyl-2-sulfanylidene-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl 4-methyl-3-phenyl-2-sulfanylidene-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate (CID 3336576) is methyl 4-methyl-3-phenyl-2-sulfanylidene-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-methyl-3-phenyl-2-sulfanylidene-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-methyl-3-phenyl-2-sulfanylidene-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C)N(c2ccccc2)C(=S)NC1c1ccccc1C(F)(F)F.
What is the InChIKey of methyl 4-methyl-3-phenyl-2-sulfanylidene-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is LNQQIKJLUNIPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O2S/c1-12-16(18(26)27-2)17(14-10-6-7-11-15(14)20(21,22)23)24-19(28)25(12)13-8-4-3-5-9-13/h3-11,17H,1-2H3,(H,24,28).
What are the key properties of methyl 4-methyl-3-phenyl-2-sulfanylidene-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
methyl 4-methyl-3-phenyl-2-sulfanylidene-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 406.43 g/mol, XLogP of 4.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-phenyl-2-sulfanylidene-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 3336576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).