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

C22H20F4N2O4 — CID 93158271

IUPACethyl (6R)-6-(3-fluorophenyl)-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(F)c1
InChIInChI=1S/C22H20F4N2O4/c1-3-31-20(29)18-17(12-32-16-9-5-7-14(11-16)22(24,25)26)28(2)21(30)27-19(18)13-6-4-8-15(23)10-13/h4-11,19H,3,12H2,1-2H3,(H,27,30)/t19-/m1/s1
InChIKeyZKFGHOWKEBXPCP-LJQANCHMSA-N
MW452.40 g/mol
LogP4.44
Rot. Bonds6

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

ethyl (6R)-6-(3-fluorophenyl)-3-methyl-2-oxo-4-[[3-(trifluoromethyl)phenoxy]methyl]-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 93158271) has the molecular formula C22H20F4N2O4 and a molecular weight of 452.40 g/mol. Its IUPAC name is ethyl (6R)-6-(3-fluorophenyl)-3-methyl-2-oxo-4-[[3-(trifluoromethyl)phenoxy]methyl]-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (6R)-6-(3-fluorophenyl)-3-methyl-2-oxo-4-[[3-(trifluoromethyl)phenoxy]methyl]-1,6-dihydropyrimidine-5-carboxylate
PubChem CID93158271
Molecular FormulaC22H20F4N2O4
Molecular Weight452.40 g/mol
Exact Mass452.14
IUPAC Nameethyl (6R)-6-(3-fluorophenyl)-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(F)c1
InChIInChI=1S/C22H20F4N2O4/c1-3-31-20(29)18-17(12-32-16-9-5-7-14(11-16)22(24,25)26)28(2)21(30)27-19(18)13-6-4-8-15(23)10-13/h4-11,19H,3,12H2,1-2H3,(H,27,30)/t19-/m1/s1
InChIKeyZKFGHOWKEBXPCP-LJQANCHMSA-N
XLogP4.44
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.40
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

ethyl (6S)-6-(3-methoxyphenyl)-3-methyl-2-oxo-4-[[3-(trifluoromethyl)phenoxy]methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 93158567
ethyl 6-(3-fluorophenyl)-3-methyl-2-oxo-4-[(4-propan-2-ylphenoxy)methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 46002903
ethyl 6-(3-fluorophenyl)-3-methyl-2-oxo-4-[(2,3,5-trimethylphenoxy)methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 46002906
ethyl (6R)-6-(3-fluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 694277
ethyl (6S)-3-methyl-4-[(4-methylsulfanylphenoxy)methyl]-2-oxo-6-(3-phenoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate
CID 93158242
ethyl (6S)-6-(3-fluorophenyl)-3-methyl-2-oxo-4-[(4-propanoylpiperazin-1-yl)methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 93140229
ethyl (6S)-4-[(2,4-difluorophenoxy)methyl]-6-(4-fluorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93158236
ethyl (6R)-4-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-6-(3-fluorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93140237
ethyl 6-(4-tert-butylphenyl)-4-[(3,4-dimethylphenoxy)methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42835392
ethyl 4-[(3,4-dimethylphenoxy)methyl]-3-methyl-2-oxo-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 46002943
ethyl 3-ethyl-4-[[ethyl(methyl)amino]methyl]-6-(3-fluorophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42821592
ethyl (6R)-6-(3-methoxyphenyl)-3-methyl-2-oxo-4-[(2,3,5-trimethylphenoxy)methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 93158564

Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-6-(3-fluorophenyl)-3-methyl-2-oxo-4-[[3-(trifluoromethyl)phenoxy]methyl]-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl (6R)-6-(3-fluorophenyl)-3-methyl-2-oxo-4-[[3-(trifluoromethyl)phenoxy]methyl]-1,6-dihydropyrimidine-5-carboxylate (CID 93158271) is ethyl (6R)-6-(3-fluorophenyl)-3-methyl-2-oxo-4-[[3-(trifluoromethyl)phenoxy]methyl]-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (6R)-6-(3-fluorophenyl)-3-methyl-2-oxo-4-[[3-(trifluoromethyl)phenoxy]methyl]-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl (6R)-6-(3-fluorophenyl)-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(F)c1.
What is the InChIKey of ethyl (6R)-6-(3-fluorophenyl)-3-methyl-2-oxo-4-[[3-(trifluoromethyl)phenoxy]methyl]-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is ZKFGHOWKEBXPCP-LJQANCHMSA-N. The full InChI is InChI=1S/C22H20F4N2O4/c1-3-31-20(29)18-17(12-32-16-9-5-7-14(11-16)22(24,25)26)28(2)21(30)27-19(18)13-6-4-8-15(23)10-13/h4-11,19H,3,12H2,1-2H3,(H,27,30)/t19-/m1/s1.
What are the key properties of ethyl (6R)-6-(3-fluorophenyl)-3-methyl-2-oxo-4-[[3-(trifluoromethyl)phenoxy]methyl]-1,6-dihydropyrimidine-5-carboxylate?
ethyl (6R)-6-(3-fluorophenyl)-3-methyl-2-oxo-4-[[3-(trifluoromethyl)phenoxy]methyl]-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 452.40 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6R)-6-(3-fluorophenyl)-3-methyl-2-oxo-4-[[3-(trifluoromethyl)phenoxy]methyl]-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 93158271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).