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

C22H21F3N2O4S — CID 24503233

IUPACmethyl 6-(2,4-dimethoxyphenyl)-4-methyl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=S)NC1c1ccc(OC)cc1OC
InChIInChI=1S/C22H21F3N2O4S/c1-12-18(20(28)31-4)19(16-9-8-15(29-2)11-17(16)30-3)26-21(32)27(12)14-7-5-6-13(10-14)22(23,24)25/h5-11,19H,1-4H3,(H,26,32)
InChIKeyUMBONGKWMYXXRE-UHFFFAOYSA-N
MW466.48 g/mol
LogP4.61
Rot. Bonds5

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

methyl 6-(2,4-dimethoxyphenyl)-4-methyl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 24503233) has the molecular formula C22H21F3N2O4S and a molecular weight of 466.48 g/mol. Its IUPAC name is methyl 6-(2,4-dimethoxyphenyl)-4-methyl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-(2,4-dimethoxyphenyl)-4-methyl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
PubChem CID24503233
Molecular FormulaC22H21F3N2O4S
Molecular Weight466.48 g/mol
Exact Mass466.12
IUPAC Namemethyl 6-(2,4-dimethoxyphenyl)-4-methyl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=S)NC1c1ccc(OC)cc1OC
InChIInChI=1S/C22H21F3N2O4S/c1-12-18(20(28)31-4)19(16-9-8-15(29-2)11-17(16)30-3)26-21(32)27(12)14-7-5-6-13(10-14)22(23,24)25/h5-11,19H,1-4H3,(H,26,32)
InChIKeyUMBONGKWMYXXRE-UHFFFAOYSA-N
XLogP4.61
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.48
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

methyl 6-(4-cyano-2-methoxyphenyl)-4-methyl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 118556274
3-bromo-4-[(6S)-5-methoxycarbonyl-4-methyl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-6-yl]benzoic acid
CID 86722795
methyl 4-methyl-6-(2-nitrophenyl)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 24503237
methyl 6-(4-acetamidophenyl)-4-methyl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 24503232
ethyl 6-(2,4-dimethoxyphenyl)-4-methyl-3-(4-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 24503020
methyl (6R)-6-(2,3-dimethoxyphenyl)-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650144
methyl (6S)-3-(3-fluoro-4-methylphenyl)-4-methyl-2-sulfanylidene-6-(2,4,5-trimethoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate
CID 25356840
methyl (6R)-6-(2,6-difluorophenyl)-3-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650339
methyl (6R)-6-(2,4-difluorophenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 7939304
methyl (6R)-4-methyl-3,6-bis(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650150
methyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 17494874
methyl (6R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 25329913

Frequently Asked Questions

What is the IUPAC name of methyl 6-(2,4-dimethoxyphenyl)-4-methyl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl 6-(2,4-dimethoxyphenyl)-4-methyl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate (CID 24503233) is methyl 6-(2,4-dimethoxyphenyl)-4-methyl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl 6-(2,4-dimethoxyphenyl)-4-methyl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl 6-(2,4-dimethoxyphenyl)-4-methyl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=S)NC1c1ccc(OC)cc1OC.
What is the InChIKey of methyl 6-(2,4-dimethoxyphenyl)-4-methyl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is UMBONGKWMYXXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O4S/c1-12-18(20(28)31-4)19(16-9-8-15(29-2)11-17(16)30-3)26-21(32)27(12)14-7-5-6-13(10-14)22(23,24)25/h5-11,19H,1-4H3,(H,26,32).
What are the key properties of methyl 6-(2,4-dimethoxyphenyl)-4-methyl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
methyl 6-(2,4-dimethoxyphenyl)-4-methyl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 466.48 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(2,4-dimethoxyphenyl)-4-methyl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 24503233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).