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

C22H18F3N3O3S — CID 118556274

IUPACmethyl 6-(4-cyano-2-methoxyphenyl)-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(C#N)cc1OC
InChIInChI=1S/C22H18F3N3O3S/c1-12-18(20(29)31-3)19(16-8-7-13(11-26)9-17(16)30-2)27-21(32)28(12)15-6-4-5-14(10-15)22(23,24)25/h4-10,19H,1-3H3,(H,27,32)
InChIKeyXTSISJWRTZLTJY-UHFFFAOYSA-N
MW461.47 g/mol
LogP4.47
Rot. Bonds4

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

methyl 6-(4-cyano-2-methoxyphenyl)-4-methyl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 118556274) has the molecular formula C22H18F3N3O3S and a molecular weight of 461.47 g/mol. Its IUPAC name is methyl 6-(4-cyano-2-methoxyphenyl)-4-methyl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-(4-cyano-2-methoxyphenyl)-4-methyl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
PubChem CID118556274
Molecular FormulaC22H18F3N3O3S
Molecular Weight461.47 g/mol
Exact Mass461.10
IUPAC Namemethyl 6-(4-cyano-2-methoxyphenyl)-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(C#N)cc1OC
InChIInChI=1S/C22H18F3N3O3S/c1-12-18(20(29)31-3)19(16-8-7-13(11-26)9-17(16)30-2)27-21(32)28(12)15-6-4-5-14(10-15)22(23,24)25/h4-10,19H,1-3H3,(H,27,32)
InChIKeyXTSISJWRTZLTJY-UHFFFAOYSA-N
XLogP4.47
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.47
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-(2,4-dimethoxyphenyl)-4-methyl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 24503233
3-bromo-4-[(6S)-5-methoxycarbonyl-4-methyl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-6-yl]benzoic acid
CID 86722795
2-cyanoethyl 6-(4-cyanophenyl)-4-methyl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 86605135
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
methyl (6R)-6-(3-cyanophenyl)-3-(3-fluoro-4-methylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 42031231
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)-4-methyl-3,6-bis(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650150
methyl 5-(2-amino-4-cyanophenyl)-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate
CID 118556278
methyl (5R)-5-(2-amino-4-cyanophenyl)-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate
CID 118556277
4-[(6R)-5-(cyclobutanecarbonyl)-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-6-yl]benzonitrile
CID 59145671

Frequently Asked Questions

What is the IUPAC name of methyl 6-(4-cyano-2-methoxyphenyl)-4-methyl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl 6-(4-cyano-2-methoxyphenyl)-4-methyl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate (CID 118556274) is methyl 6-(4-cyano-2-methoxyphenyl)-4-methyl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl 6-(4-cyano-2-methoxyphenyl)-4-methyl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl 6-(4-cyano-2-methoxyphenyl)-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(C#N)cc1OC.
What is the InChIKey of methyl 6-(4-cyano-2-methoxyphenyl)-4-methyl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is XTSISJWRTZLTJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O3S/c1-12-18(20(29)31-3)19(16-8-7-13(11-26)9-17(16)30-2)27-21(32)28(12)15-6-4-5-14(10-15)22(23,24)25/h4-10,19H,1-3H3,(H,27,32).
What are the key properties of methyl 6-(4-cyano-2-methoxyphenyl)-4-methyl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
methyl 6-(4-cyano-2-methoxyphenyl)-4-methyl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 461.47 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(4-cyano-2-methoxyphenyl)-4-methyl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 118556274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).