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'}

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

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Related Compounds

Ethyl 4-[4-(dimethylamino)phenyl]-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 3096010
Methyl 4-methyl-3-phenyl-2-sulfanylidene-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 3336576
Propan-2-yl 3-[2-(1-benzylpiperidin-4-yl)ethyl]-6-methyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate
CID 15005752
methyl (6S)-3-benzyl-6-(3-fluorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 24789242
Prop-2-enyl 6-[4-(dimethylamino)phenyl]-3-(2-hydroxypropyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 168286785
Ethyl 4-(4-(dimethylamino)phenyl)-2-oxo-6-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 3435090
(1-Benzylpiperidin-4-yl) 6-methyl-3-propyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate
CID 15005702
methyl (6S)-3-benzyl-4-methyl-2-sulfanylidene-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 24871350
Ethyl(4R)-4-(4-cyanophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 57651319
Methyl 4-(4-(dimethylamino)phenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 3124326
ethyl 1,3,6-trimethyl-2-sulfanylidene-4-[2-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate
CID 4832539
Ethyl 4-(4-fluorophenyl)-6-{[(4-fluorophenyl)(methyl)amino]methyl}-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 16654600

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).