2-methylsulfanylethyl (4R)-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate

C16H17F3N2O3S — CID 7071293

IUPAC2-methylsulfanylethyl (4R)-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCSCCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H17F3N2O3S/c1-9-12(14(22)24-7-8-25-2)13(21-15(23)20-9)10-3-5-11(6-4-10)16(17,18)19/h3-6,13H,7-8H2,1-2H3,(H2,20,21,23)/t13-/m1/s1
InChIKeyJPQQFHWDECJVKY-CYBMUJFWSA-N
MW374.38 g/mol
LogP3.24
Rot. Bonds5

About 2-methylsulfanylethyl (4R)-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate

2-methylsulfanylethyl (4R)-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 7071293) has the molecular formula C16H17F3N2O3S and a molecular weight of 374.38 g/mol. Its IUPAC name is 2-methylsulfanylethyl (4R)-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-methylsulfanylethyl (4R)-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID7071293
Molecular FormulaC16H17F3N2O3S
Molecular Weight374.38 g/mol
Exact Mass374.09
IUPAC Name2-methylsulfanylethyl (4R)-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCSCCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H17F3N2O3S/c1-9-12(14(22)24-7-8-25-2)13(21-15(23)20-9)10-3-5-11(6-4-10)16(17,18)19/h3-6,13H,7-8H2,1-2H3,(H2,20,21,23)/t13-/m1/s1
InChIKeyJPQQFHWDECJVKY-CYBMUJFWSA-N
XLogP3.24
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.38
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methylsulfanylethyl (4S)-6-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7112452
2-methylsulfanylethyl 4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2855226
2-methylsulfanylethyl 6-methyl-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 5234365
benzyl (4R)-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7160945
2-methylsulfanylethyl (4R)-4-(3-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7112428
(4S)-N,N,6-trimethyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7959745
2-methylsulfanylethyl 4-(3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2855403
4-[(4S)-6-methyl-5-(2-methylsulfanylethoxycarbonyl)-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-2-nitrophenolate
CID 7102824
propyl 4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2855386
2-ethylsulfanylethyl (4R)-4-(4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7115431
2-ethylsulfanylethyl (4R)-4-(4-ethylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7111634
2-ethylsulfanylethyl (4S)-4-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7088756

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanylethyl (4R)-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of 2-methylsulfanylethyl (4R)-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 7071293) is 2-methylsulfanylethyl (4R)-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for 2-methylsulfanylethyl (4R)-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for 2-methylsulfanylethyl (4R)-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is CSCCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-methylsulfanylethyl (4R)-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is JPQQFHWDECJVKY-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H17F3N2O3S/c1-9-12(14(22)24-7-8-25-2)13(21-15(23)20-9)10-3-5-11(6-4-10)16(17,18)19/h3-6,13H,7-8H2,1-2H3,(H2,20,21,23)/t13-/m1/s1.
What are the key properties of 2-methylsulfanylethyl (4R)-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
2-methylsulfanylethyl (4R)-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 374.38 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanylethyl (4R)-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 7071293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).