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

C20H16F3N3O4S — CID 24503237

IUPACmethyl 4-methyl-6-(2-nitrophenyl)-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)NC1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H16F3N3O4S/c1-11-16(18(27)30-2)17(14-8-3-4-9-15(14)26(28)29)24-19(31)25(11)13-7-5-6-12(10-13)20(21,22)23/h3-10,17H,1-2H3,(H,24,31)
InChIKeyOBORTWRKRIHJRD-UHFFFAOYSA-N
MW451.43 g/mol
LogP4.50
Rot. Bonds4

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

methyl 4-methyl-6-(2-nitrophenyl)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 24503237) has the molecular formula C20H16F3N3O4S and a molecular weight of 451.43 g/mol. Its IUPAC name is methyl 4-methyl-6-(2-nitrophenyl)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-6-(2-nitrophenyl)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
PubChem CID24503237
Molecular FormulaC20H16F3N3O4S
Molecular Weight451.43 g/mol
Exact Mass451.08
IUPAC Namemethyl 4-methyl-6-(2-nitrophenyl)-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)NC1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H16F3N3O4S/c1-11-16(18(27)30-2)17(14-8-3-4-9-15(14)26(28)29)24-19(31)25(11)13-7-5-6-12(10-13)20(21,22)23/h3-10,17H,1-2H3,(H,24,31)
InChIKeyOBORTWRKRIHJRD-UHFFFAOYSA-N
XLogP4.50
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.43
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-bromo-4-[(6S)-5-methoxycarbonyl-4-methyl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidin-6-yl]benzoic acid
CID 86722795
methyl 6-(2,4-dimethoxyphenyl)-4-methyl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 24503233
methyl (6S)-3-(2,5-dimethylphenyl)-4-methyl-6-(2-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650441
ethyl (6R)-4-methyl-6-(2-nitrophenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 11920543
methyl 6-(4-cyano-2-methoxyphenyl)-4-methyl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 118556274
methyl 6-(4-acetamidophenyl)-4-methyl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 24503232
methyl (6R)-4-methyl-6-(3-nitrophenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 7993931
methyl (6R)-4-methyl-3-(3-methylphenyl)-6-(4-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650119
methyl (6R)-6-(2,4-difluorophenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 7939304
methyl 3-ethyl-4-methyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 4280177
methyl (6R)-6-(2,3-dichlorophenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 7954679
methyl (6R)-4-methyl-3,6-bis(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650150

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-6-(2-nitrophenyl)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl 4-methyl-6-(2-nitrophenyl)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate (CID 24503237) is methyl 4-methyl-6-(2-nitrophenyl)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-methyl-6-(2-nitrophenyl)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-methyl-6-(2-nitrophenyl)-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)NC1c1ccccc1[N+](=O)[O-].
What is the InChIKey of methyl 4-methyl-6-(2-nitrophenyl)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is OBORTWRKRIHJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O4S/c1-11-16(18(27)30-2)17(14-8-3-4-9-15(14)26(28)29)24-19(31)25(11)13-7-5-6-12(10-13)20(21,22)23/h3-10,17H,1-2H3,(H,24,31).
What are the key properties of methyl 4-methyl-6-(2-nitrophenyl)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
methyl 4-methyl-6-(2-nitrophenyl)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 451.43 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-6-(2-nitrophenyl)-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 24503237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).