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

C16H17F3N2O3 — CID 694306

IUPACmethyl (6S)-3-ethyl-4-methyl-2-oxo-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
SMILESCCN1C(=O)N[C@@H](c2cccc(C(F)(F)F)c2)C(C(=O)OC)=C1C
InChIInChI=1S/C16H17F3N2O3/c1-4-21-9(2)12(14(22)24-3)13(20-15(21)23)10-6-5-7-11(8-10)16(17,18)19/h5-8,13H,4H2,1-3H3,(H,20,23)/t13-/m0/s1
InChIKeyXJHBYCHEUJWKGJ-ZDUSSCGKSA-N
MW342.32 g/mol
LogP3.24
Rot. Bonds3

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

methyl (6S)-3-ethyl-4-methyl-2-oxo-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 694306) has the molecular formula C16H17F3N2O3 and a molecular weight of 342.32 g/mol. Its IUPAC name is methyl (6S)-3-ethyl-4-methyl-2-oxo-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-3-ethyl-4-methyl-2-oxo-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
PubChem CID694306
Molecular FormulaC16H17F3N2O3
Molecular Weight342.32 g/mol
Exact Mass342.12
IUPAC Namemethyl (6S)-3-ethyl-4-methyl-2-oxo-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
SMILESCCN1C(=O)N[C@@H](c2cccc(C(F)(F)F)c2)C(C(=O)OC)=C1C
InChIInChI=1S/C16H17F3N2O3/c1-4-21-9(2)12(14(22)24-3)13(20-15(21)23)10-6-5-7-11(8-10)16(17,18)19/h5-8,13H,4H2,1-3H3,(H,20,23)/t13-/m0/s1
InChIKeyXJHBYCHEUJWKGJ-ZDUSSCGKSA-N
XLogP3.24
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.32
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (6S)-3-ethyl-4-methyl-2-oxo-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl (6S)-3-ethyl-4-methyl-2-oxo-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate (CID 694306) is methyl (6S)-3-ethyl-4-methyl-2-oxo-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl (6S)-3-ethyl-4-methyl-2-oxo-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl (6S)-3-ethyl-4-methyl-2-oxo-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate is CCN1C(=O)N[C@@H](c2cccc(C(F)(F)F)c2)C(C(=O)OC)=C1C.
What is the InChIKey of methyl (6S)-3-ethyl-4-methyl-2-oxo-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is XJHBYCHEUJWKGJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H17F3N2O3/c1-4-21-9(2)12(14(22)24-3)13(20-15(21)23)10-6-5-7-11(8-10)16(17,18)19/h5-8,13H,4H2,1-3H3,(H,20,23)/t13-/m0/s1.
What are the key properties of methyl (6S)-3-ethyl-4-methyl-2-oxo-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
methyl (6S)-3-ethyl-4-methyl-2-oxo-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 342.32 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-3-ethyl-4-methyl-2-oxo-6-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 694306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).