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

C21H19F3N2O2S — CID 102120400

IUPACethyl 4-methyl-6-phenyl-2-sulfanylidene-3-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(c2ccccc2C(F)(F)F)C(=S)NC1c1ccccc1
InChIInChI=1S/C21H19F3N2O2S/c1-3-28-19(27)17-13(2)26(16-12-8-7-11-15(16)21(22,23)24)20(29)25-18(17)14-9-5-4-6-10-14/h4-12,18H,3H2,1-2H3,(H,25,29)
InChIKeyPQZUDGFTPUQVNZ-UHFFFAOYSA-N
MW420.46 g/mol
LogP4.98
Rot. Bonds4

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

ethyl 4-methyl-6-phenyl-2-sulfanylidene-3-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 102120400) has the molecular formula C21H19F3N2O2S and a molecular weight of 420.46 g/mol. Its IUPAC name is ethyl 4-methyl-6-phenyl-2-sulfanylidene-3-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-6-phenyl-2-sulfanylidene-3-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
PubChem CID102120400
Molecular FormulaC21H19F3N2O2S
Molecular Weight420.46 g/mol
Exact Mass420.11
IUPAC Nameethyl 4-methyl-6-phenyl-2-sulfanylidene-3-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(c2ccccc2C(F)(F)F)C(=S)NC1c1ccccc1
InChIInChI=1S/C21H19F3N2O2S/c1-3-28-19(27)17-13(2)26(16-12-8-7-11-15(16)21(22,23)24)20(29)25-18(17)14-9-5-4-6-10-14/h4-12,18H,3H2,1-2H3,(H,25,29)
InChIKeyPQZUDGFTPUQVNZ-UHFFFAOYSA-N
XLogP4.98
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Prop-2-en-1-yl 4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 623634
cyclohexylmethyl 6-ethyl-4-[4-(methylamino)phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 57391290
cyclohexylmethyl 4-(4-dimethylaminophenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 57396556
Stk830030
CID 332934
Ethyl 4-[4-(dimethylamino)phenyl]-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 3096010
CID 2998237
CID 2998237
Methyl 4-methyl-3-phenyl-2-sulfanylidene-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 3336576
ethyl 4-(3-nitrophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4650014
methyl (6S)-3-benzyl-6-(3-fluorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 24789242
methyl (6S)-3-benzyl-4-methyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 24793310
Prop-2-enyl 6-[4-(dimethylamino)phenyl]-3-(2-hydroxypropyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 168286785
Butyl 4-(4-(dimethylamino)phenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 3090148

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-6-phenyl-2-sulfanylidene-3-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-methyl-6-phenyl-2-sulfanylidene-3-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate (CID 102120400) is ethyl 4-methyl-6-phenyl-2-sulfanylidene-3-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-6-phenyl-2-sulfanylidene-3-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-6-phenyl-2-sulfanylidene-3-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C)N(c2ccccc2C(F)(F)F)C(=S)NC1c1ccccc1.
What is the InChIKey of ethyl 4-methyl-6-phenyl-2-sulfanylidene-3-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is PQZUDGFTPUQVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O2S/c1-3-28-19(27)17-13(2)26(16-12-8-7-11-15(16)21(22,23)24)20(29)25-18(17)14-9-5-4-6-10-14/h4-12,18H,3H2,1-2H3,(H,25,29).
What are the key properties of ethyl 4-methyl-6-phenyl-2-sulfanylidene-3-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
ethyl 4-methyl-6-phenyl-2-sulfanylidene-3-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 420.46 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-6-phenyl-2-sulfanylidene-3-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 102120400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).