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

C24H22F3N3O2S — CID 59262309

IUPAC(5R,6S)-2-amino-5-benzyl-3,6-dimethyl-6-[4-[3-(trifluoromethoxy)phenyl]thiophen-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/C24H22F3N3O2S/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/h3-10,12-14,19H,11H2,1-2H3,(H2,28,29)/t19-,23-/m0/s1
InChIKeyIIHYFACRFYERES-CVDCTZTESA-N
MW473.52 g/mol
LogP5.17
Rot. Bonds5

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

(5R,6S)-2-amino-5-benzyl-3,6-dimethyl-6-[4-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one (PubChem CID 59262309) has the molecular formula C24H22F3N3O2S and a molecular weight of 473.52 g/mol. Its IUPAC name is (5R,6S)-2-amino-5-benzyl-3,6-dimethyl-6-[4-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(5R,6S)-2-amino-5-benzyl-3,6-dimethyl-6-[4-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one
PubChem CID59262309
Molecular FormulaC24H22F3N3O2S
Molecular Weight473.52 g/mol
Exact Mass473.14
IUPAC Name(5R,6S)-2-amino-5-benzyl-3,6-dimethyl-6-[4-[3-(trifluoromethoxy)phenyl]thiophen-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/C24H22F3N3O2S/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/h3-10,12-14,19H,11H2,1-2H3,(H2,28,29)/t19-,23-/m0/s1
InChIKeyIIHYFACRFYERES-CVDCTZTESA-N
XLogP5.17
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.52
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-2-amino-5-benzyl-3,6-dimethyl-6-[4-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one?
The IUPAC name of (5R,6S)-2-amino-5-benzyl-3,6-dimethyl-6-[4-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one (CID 59262309) is (5R,6S)-2-amino-5-benzyl-3,6-dimethyl-6-[4-[3-(trifluoromethoxy)phenyl]thiophen-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]thiophen-2-yl]-5H-pyrimidin-4-one?
The canonical SMILES for (5R,6S)-2-amino-5-benzyl-3,6-dimethyl-6-[4-[3-(trifluoromethoxy)phenyl]thiophen-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]thiophen-2-yl]-5H-pyrimidin-4-one?
The InChIKey is IIHYFACRFYERES-CVDCTZTESA-N. The full InChI is InChI=1S/C24H22F3N3O2S/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/h3-10,12-14,19H,11H2,1-2H3,(H2,28,29)/t19-,23-/m0/s1.
What are the key properties of (5R,6S)-2-amino-5-benzyl-3,6-dimethyl-6-[4-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one?
(5R,6S)-2-amino-5-benzyl-3,6-dimethyl-6-[4-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one has a molecular weight of 473.52 g/mol, XLogP of 5.17, 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]thiophen-2-yl]-5H-pyrimidin-4-one is sourced from PubChem (CID 59262309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).