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

C21H19F3N2O3 — CID 51418560

IUPACethyl (6S)-3-methyl-2-oxo-4-phenyl-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)N(C)C(=O)N[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H19F3N2O3/c1-3-29-19(27)16-17(13-9-11-15(12-10-13)21(22,23)24)25-20(28)26(2)18(16)14-7-5-4-6-8-14/h4-12,17H,3H2,1-2H3,(H,25,28)/t17-/m0/s1
InChIKeyUFIMEFUBMLOFOS-KRWDZBQOSA-N
MW404.39 g/mol
LogP4.38
Rot. Bonds4

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

ethyl (6S)-3-methyl-2-oxo-4-phenyl-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 51418560) has the molecular formula C21H19F3N2O3 and a molecular weight of 404.39 g/mol. Its IUPAC name is ethyl (6S)-3-methyl-2-oxo-4-phenyl-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (6S)-3-methyl-2-oxo-4-phenyl-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
PubChem CID51418560
Molecular FormulaC21H19F3N2O3
Molecular Weight404.39 g/mol
Exact Mass404.13
IUPAC Nameethyl (6S)-3-methyl-2-oxo-4-phenyl-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)N(C)C(=O)N[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H19F3N2O3/c1-3-29-19(27)16-17(13-9-11-15(12-10-13)21(22,23)24)25-20(28)26(2)18(16)14-7-5-4-6-8-14/h4-12,17H,3H2,1-2H3,(H,25,28)/t17-/m0/s1
InChIKeyUFIMEFUBMLOFOS-KRWDZBQOSA-N
XLogP4.38
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3,4-dimethyl-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 5205923
ethyl 2-oxo-4-phenyl-3-propyl-6-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 42661436
benzyl (6R)-3,4-dimethyl-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 1038416
ethyl 6-(2-chlorophenyl)-3-methyl-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 2830425
ethyl 6-[4-[(3-fluorobenzoyl)amino]phenyl]-3-methyl-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 4138925
ethyl (6S)-3,4-dimethyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 721516
ethyl 3-butyl-2-oxo-4-phenyl-6-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 4574465
ethyl (6R)-3-ethyl-4-[(4-methylpiperazin-1-yl)methyl]-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 93139110
ethyl 6-[4-(3,3-dimethylbutanoylamino)phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42756516
ethyl 6-[4-(dimethylcarbamoylamino)phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 3991788
ethyl (6R)-4-(diethylaminomethyl)-3-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 671870
ethyl (6S)-6-[4-(ethylcarbamoylamino)phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 93098729

Frequently Asked Questions

What is the IUPAC name of ethyl (6S)-3-methyl-2-oxo-4-phenyl-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl (6S)-3-methyl-2-oxo-4-phenyl-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate (CID 51418560) is ethyl (6S)-3-methyl-2-oxo-4-phenyl-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (6S)-3-methyl-2-oxo-4-phenyl-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl (6S)-3-methyl-2-oxo-4-phenyl-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(c2ccccc2)N(C)C(=O)N[C@H]1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl (6S)-3-methyl-2-oxo-4-phenyl-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is UFIMEFUBMLOFOS-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H19F3N2O3/c1-3-29-19(27)16-17(13-9-11-15(12-10-13)21(22,23)24)25-20(28)26(2)18(16)14-7-5-4-6-8-14/h4-12,17H,3H2,1-2H3,(H,25,28)/t17-/m0/s1.
What are the key properties of ethyl (6S)-3-methyl-2-oxo-4-phenyl-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
ethyl (6S)-3-methyl-2-oxo-4-phenyl-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 404.39 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6S)-3-methyl-2-oxo-4-phenyl-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 51418560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).