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

C22H21F3N2O3S — CID 5114879

IUPAC2-methoxyethyl 4-methyl-3-phenyl-2-sulfanylidene-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
SMILESCOCCOC(=O)C1=C(C)N(c2ccccc2)C(=S)NC1c1ccccc1C(F)(F)F
InChIInChI=1S/C22H21F3N2O3S/c1-14-18(20(28)30-13-12-29-2)19(16-10-6-7-11-17(16)22(23,24)25)26-21(31)27(14)15-8-4-3-5-9-15/h3-11,19H,12-13H2,1-2H3,(H,26,31)
InChIKeySEIGCXVPDZAXIL-UHFFFAOYSA-N
MW450.48 g/mol
LogP4.60
Rot. Bonds6

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

2-methoxyethyl 4-methyl-3-phenyl-2-sulfanylidene-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 5114879) has the molecular formula C22H21F3N2O3S and a molecular weight of 450.48 g/mol. Its IUPAC name is 2-methoxyethyl 4-methyl-3-phenyl-2-sulfanylidene-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 4-methyl-3-phenyl-2-sulfanylidene-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
PubChem CID5114879
Molecular FormulaC22H21F3N2O3S
Molecular Weight450.48 g/mol
Exact Mass450.12
IUPAC Name2-methoxyethyl 4-methyl-3-phenyl-2-sulfanylidene-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
SMILESCOCCOC(=O)C1=C(C)N(c2ccccc2)C(=S)NC1c1ccccc1C(F)(F)F
InChIInChI=1S/C22H21F3N2O3S/c1-14-18(20(28)30-13-12-29-2)19(16-10-6-7-11-17(16)22(23,24)25)26-21(31)27(14)15-8-4-3-5-9-15/h3-11,19H,12-13H2,1-2H3,(H,26,31)
InChIKeySEIGCXVPDZAXIL-UHFFFAOYSA-N
XLogP4.60
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.48
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 4-methyl-3-phenyl-2-sulfanylidene-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of 2-methoxyethyl 4-methyl-3-phenyl-2-sulfanylidene-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate (CID 5114879) is 2-methoxyethyl 4-methyl-3-phenyl-2-sulfanylidene-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for 2-methoxyethyl 4-methyl-3-phenyl-2-sulfanylidene-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for 2-methoxyethyl 4-methyl-3-phenyl-2-sulfanylidene-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate is COCCOC(=O)C1=C(C)N(c2ccccc2)C(=S)NC1c1ccccc1C(F)(F)F.
What is the InChIKey of 2-methoxyethyl 4-methyl-3-phenyl-2-sulfanylidene-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is SEIGCXVPDZAXIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O3S/c1-14-18(20(28)30-13-12-29-2)19(16-10-6-7-11-17(16)22(23,24)25)26-21(31)27(14)15-8-4-3-5-9-15/h3-11,19H,12-13H2,1-2H3,(H,26,31).
What are the key properties of 2-methoxyethyl 4-methyl-3-phenyl-2-sulfanylidene-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
2-methoxyethyl 4-methyl-3-phenyl-2-sulfanylidene-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 450.48 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 4-methyl-3-phenyl-2-sulfanylidene-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 5114879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).