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

C23H23F3N2O5 — CID 93158567

IUPACethyl (6S)-6-(3-methoxyphenyl)-3-methyl-2-oxo-4-[[3-(trifluoromethyl)phenoxy]methyl]-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COc2cccc(C(F)(F)F)c2)N(C)C(=O)N[C@H]1c1cccc(OC)c1
InChIInChI=1S/C23H23F3N2O5/c1-4-32-21(29)19-18(13-33-17-10-6-8-15(12-17)23(24,25)26)28(2)22(30)27-20(19)14-7-5-9-16(11-14)31-3/h5-12,20H,4,13H2,1-3H3,(H,27,30)/t20-/m0/s1
InChIKeyQGIFJUPDIHDFGY-FQEVSTJZSA-N
MW464.44 g/mol
LogP4.31
Rot. Bonds7

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

ethyl (6S)-6-(3-methoxyphenyl)-3-methyl-2-oxo-4-[[3-(trifluoromethyl)phenoxy]methyl]-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 93158567) has the molecular formula C23H23F3N2O5 and a molecular weight of 464.44 g/mol. Its IUPAC name is ethyl (6S)-6-(3-methoxyphenyl)-3-methyl-2-oxo-4-[[3-(trifluoromethyl)phenoxy]methyl]-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (6S)-6-(3-methoxyphenyl)-3-methyl-2-oxo-4-[[3-(trifluoromethyl)phenoxy]methyl]-1,6-dihydropyrimidine-5-carboxylate
PubChem CID93158567
Molecular FormulaC23H23F3N2O5
Molecular Weight464.44 g/mol
Exact Mass464.16
IUPAC Nameethyl (6S)-6-(3-methoxyphenyl)-3-methyl-2-oxo-4-[[3-(trifluoromethyl)phenoxy]methyl]-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COc2cccc(C(F)(F)F)c2)N(C)C(=O)N[C@H]1c1cccc(OC)c1
InChIInChI=1S/C23H23F3N2O5/c1-4-32-21(29)19-18(13-33-17-10-6-8-15(12-17)23(24,25)26)28(2)22(30)27-20(19)14-7-5-9-16(11-14)31-3/h5-12,20H,4,13H2,1-3H3,(H,27,30)/t20-/m0/s1
InChIKeyQGIFJUPDIHDFGY-FQEVSTJZSA-N
XLogP4.31
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.44
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

ethyl (6R)-6-(3-fluorophenyl)-3-methyl-2-oxo-4-[[3-(trifluoromethyl)phenoxy]methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 93158271
ethyl (6R)-6-(3-methoxyphenyl)-3-methyl-2-oxo-4-[(2,3,5-trimethylphenoxy)methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 93158564
ethyl 3-ethyl-6-(3-methoxyphenyl)-4-[(4-methylphenoxy)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 46149361
ethyl 6-(3,5-dimethoxyphenyl)-4-[(2-fluorophenoxy)methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 46002963
ethyl (6S)-3-methyl-4-[(4-methylsulfanylphenoxy)methyl]-2-oxo-6-(3-phenoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate
CID 93158242
ethyl 4-[(3,4-dimethylphenoxy)methyl]-3-methyl-2-oxo-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 46002943
ethyl 6-(3-fluorophenyl)-3-methyl-2-oxo-4-[(4-propan-2-ylphenoxy)methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 46002903
ethyl 4-[(4-methoxyphenoxy)methyl]-3-methyl-2-oxo-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate
CID 42835342
ethyl 6-(3-methoxyphenyl)-3-methyl-2-oxo-4-[(4-propanoyl-1,4-diazepan-1-yl)methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 42822748
ethyl 6-(4-tert-butylphenyl)-4-[(3,4-dimethylphenoxy)methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42835392
ethyl 4-[(2,3-dimethylphenoxy)methyl]-3-ethyl-6-(3-methoxyphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 46003108
ethyl (6R)-4-[(2-fluorophenoxy)methyl]-6-(4-methoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 11922368

Frequently Asked Questions

What is the IUPAC name of ethyl (6S)-6-(3-methoxyphenyl)-3-methyl-2-oxo-4-[[3-(trifluoromethyl)phenoxy]methyl]-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl (6S)-6-(3-methoxyphenyl)-3-methyl-2-oxo-4-[[3-(trifluoromethyl)phenoxy]methyl]-1,6-dihydropyrimidine-5-carboxylate (CID 93158567) is ethyl (6S)-6-(3-methoxyphenyl)-3-methyl-2-oxo-4-[[3-(trifluoromethyl)phenoxy]methyl]-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (6S)-6-(3-methoxyphenyl)-3-methyl-2-oxo-4-[[3-(trifluoromethyl)phenoxy]methyl]-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl (6S)-6-(3-methoxyphenyl)-3-methyl-2-oxo-4-[[3-(trifluoromethyl)phenoxy]methyl]-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(COc2cccc(C(F)(F)F)c2)N(C)C(=O)N[C@H]1c1cccc(OC)c1.
What is the InChIKey of ethyl (6S)-6-(3-methoxyphenyl)-3-methyl-2-oxo-4-[[3-(trifluoromethyl)phenoxy]methyl]-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is QGIFJUPDIHDFGY-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H23F3N2O5/c1-4-32-21(29)19-18(13-33-17-10-6-8-15(12-17)23(24,25)26)28(2)22(30)27-20(19)14-7-5-9-16(11-14)31-3/h5-12,20H,4,13H2,1-3H3,(H,27,30)/t20-/m0/s1.
What are the key properties of ethyl (6S)-6-(3-methoxyphenyl)-3-methyl-2-oxo-4-[[3-(trifluoromethyl)phenoxy]methyl]-1,6-dihydropyrimidine-5-carboxylate?
ethyl (6S)-6-(3-methoxyphenyl)-3-methyl-2-oxo-4-[[3-(trifluoromethyl)phenoxy]methyl]-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 464.44 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6S)-6-(3-methoxyphenyl)-3-methyl-2-oxo-4-[[3-(trifluoromethyl)phenoxy]methyl]-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 93158567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).