(5R,6S)-2-amino-5-benzyl-3,6-dimethyl-6-[4-[3-(trifluoromethoxy)phenyl]-2,3-dihydrothiophen-2-yl]-5H-pyrimidin-4-one

C24H24F3N3O2S — CID 67578314

IUPAC(5R,6S)-2-amino-5-benzyl-3,6-dimethyl-6-[4-[3-(trifluoromethoxy)phenyl]-2,3-dihydrothiophen-2-yl]-5H-pyrimidin-4-one
SMILESCN1C(=O)[C@H](Cc2ccccc2)[C@@](C)(C2CC(c3cccc(OC(F)(F)F)c3)=CS2)N=C1N
InChIInChI=1S/C24H24F3N3O2S/c1-23(19(11-15-7-4-3-5-8-15)21(31)30(2)22(28)29-23)20-13-17(14-33-20)16-9-6-10-18(12-16)32-24(25,26)27/h3-10,12,14,19-20H,11,13H2,1-2H3,(H2,28,29)/t19-,20?,23-/m0/s1
InChIKeyGSDSQWSWZZVSLO-OKVILHKKSA-N
MW475.54 g/mol
LogP4.84
Rot. Bonds5

About (5R,6S)-2-amino-5-benzyl-3,6-dimethyl-6-[4-[3-(trifluoromethoxy)phenyl]-2,3-dihydrothiophen-2-yl]-5H-pyrimidin-4-one

(5R,6S)-2-amino-5-benzyl-3,6-dimethyl-6-[4-[3-(trifluoromethoxy)phenyl]-2,3-dihydrothiophen-2-yl]-5H-pyrimidin-4-one (PubChem CID 67578314) has the molecular formula C24H24F3N3O2S and a molecular weight of 475.54 g/mol. Its IUPAC name is (5R,6S)-2-amino-5-benzyl-3,6-dimethyl-6-[4-[3-(trifluoromethoxy)phenyl]-2,3-dihydrothiophen-2-yl]-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(5R,6S)-2-amino-5-benzyl-3,6-dimethyl-6-[4-[3-(trifluoromethoxy)phenyl]-2,3-dihydrothiophen-2-yl]-5H-pyrimidin-4-one
PubChem CID67578314
Molecular FormulaC24H24F3N3O2S
Molecular Weight475.54 g/mol
Exact Mass475.15
IUPAC Name(5R,6S)-2-amino-5-benzyl-3,6-dimethyl-6-[4-[3-(trifluoromethoxy)phenyl]-2,3-dihydrothiophen-2-yl]-5H-pyrimidin-4-one
SMILESCN1C(=O)[C@H](Cc2ccccc2)[C@@](C)(C2CC(c3cccc(OC(F)(F)F)c3)=CS2)N=C1N
InChIInChI=1S/C24H24F3N3O2S/c1-23(19(11-15-7-4-3-5-8-15)21(31)30(2)22(28)29-23)20-13-17(14-33-20)16-9-6-10-18(12-16)32-24(25,26)27/h3-10,12,14,19-20H,11,13H2,1-2H3,(H2,28,29)/t19-,20?,23-/m0/s1
InChIKeyGSDSQWSWZZVSLO-OKVILHKKSA-N
XLogP4.84
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.54
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5R,6S)-2-amino-5-benzyl-3,6-dimethyl-6-[4-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one
CID 59262309
2-amino-3-methyl-5-phenyl-5-[4-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]imidazol-4-one
CID 59386861
2-amino-3-methyl-5-phenyl-5-[3-[3-(trifluoromethoxy)phenyl]phenyl]imidazol-4-one;2,2,2-trifluoroacetic acid
CID 25063606
CID 89247738
CID 89247738
(6S)-2-amino-3,6-dimethyl-6-[2-[3-(trifluoromethoxy)phenyl]-2,3-dihydrothiophen-5-yl]-5H-pyrimidin-4-one
CID 89085257
(5S,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[3-(trifluoromethoxy)phenyl]-5H-pyrimidin-4-one
CID 89005327
(5R,6S)-2-amino-5-cyclopropyl-6-[4-(2-fluoro-3-pyridinyl)-2,3-dihydrothiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 70142715
2-amino-5-[3-[3-bromo-5-(trifluoromethoxy)phenyl]phenyl]-3-methyl-5-phenylimidazol-4-one
CID 59388140
benzyl 3-[3-(trifluoromethoxy)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171967849
1-phenyl-3-(trifluoromethoxy)benzene
CID 46315186
2-amino-1-methyl-4-[3-(trifluoromethoxy)phenyl]-4,5-dihydropyrimidin-6-one;ethane;2-ethoxypyridine
CID 145461940
[3-[3-[2-amino-1-methyl-5-oxo-4-[4-(trifluoromethoxy)phenyl]imidazol-4-yl]phenyl]-5-methoxyphenyl]methanesulfonate
CID 152762993

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-2-amino-5-benzyl-3,6-dimethyl-6-[4-[3-(trifluoromethoxy)phenyl]-2,3-dihydrothiophen-2-yl]-5H-pyrimidin-4-one?
The IUPAC name of (5R,6S)-2-amino-5-benzyl-3,6-dimethyl-6-[4-[3-(trifluoromethoxy)phenyl]-2,3-dihydrothiophen-2-yl]-5H-pyrimidin-4-one (CID 67578314) is (5R,6S)-2-amino-5-benzyl-3,6-dimethyl-6-[4-[3-(trifluoromethoxy)phenyl]-2,3-dihydrothiophen-2-yl]-5H-pyrimidin-4-one.
What is the SMILES notation for (5R,6S)-2-amino-5-benzyl-3,6-dimethyl-6-[4-[3-(trifluoromethoxy)phenyl]-2,3-dihydrothiophen-2-yl]-5H-pyrimidin-4-one?
The canonical SMILES for (5R,6S)-2-amino-5-benzyl-3,6-dimethyl-6-[4-[3-(trifluoromethoxy)phenyl]-2,3-dihydrothiophen-2-yl]-5H-pyrimidin-4-one is CN1C(=O)[C@H](Cc2ccccc2)[C@@](C)(C2CC(c3cccc(OC(F)(F)F)c3)=CS2)N=C1N.
What is the InChIKey of (5R,6S)-2-amino-5-benzyl-3,6-dimethyl-6-[4-[3-(trifluoromethoxy)phenyl]-2,3-dihydrothiophen-2-yl]-5H-pyrimidin-4-one?
The InChIKey is GSDSQWSWZZVSLO-OKVILHKKSA-N. The full InChI is InChI=1S/C24H24F3N3O2S/c1-23(19(11-15-7-4-3-5-8-15)21(31)30(2)22(28)29-23)20-13-17(14-33-20)16-9-6-10-18(12-16)32-24(25,26)27/h3-10,12,14,19-20H,11,13H2,1-2H3,(H2,28,29)/t19-,20?,23-/m0/s1.
What are the key properties of (5R,6S)-2-amino-5-benzyl-3,6-dimethyl-6-[4-[3-(trifluoromethoxy)phenyl]-2,3-dihydrothiophen-2-yl]-5H-pyrimidin-4-one?
(5R,6S)-2-amino-5-benzyl-3,6-dimethyl-6-[4-[3-(trifluoromethoxy)phenyl]-2,3-dihydrothiophen-2-yl]-5H-pyrimidin-4-one has a molecular weight of 475.54 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-2-amino-5-benzyl-3,6-dimethyl-6-[4-[3-(trifluoromethoxy)phenyl]-2,3-dihydrothiophen-2-yl]-5H-pyrimidin-4-one is sourced from PubChem (CID 67578314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).