(5R,6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-[3-(trifluoromethoxy)phenyl]-5H-pyrimidin-4-one;(5S,6S)-2-amino-6-(2,4-difluorophenyl)-3,6-dimethyl-5-[5-(trifluoromethyl)-2-pyridinyl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-(2,4-difluorophenyl)-3,6-dimethyl-5-[5-(trifluoromethyl)-2-pyridinyl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-(3-piperidin-1-ylphenyl)-5H-pyrimidin-4-one;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-(3-ethoxypropyl)benzamide

C104H110F13N19O8 — CID 159691544

About (5R,6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-[3-(trifluoromethoxy)phenyl]-5H-pyrimidin-4-one;(5S,6S)-2-amino-6-(2,4-difluorophenyl)-3,6-dimethyl-5-[5-(trifluoromethyl)-2-pyridinyl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-(2,4-difluorophenyl)-3,6-dimethyl-5-[5-(trifluoromethyl)-2-pyridinyl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-(3-piperidin-1-ylphenyl)-5H-pyrimidin-4-one;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-(3-ethoxypropyl)benzamide

(5R,6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-[3-(trifluoromethoxy)phenyl]-5H-pyrimidin-4-one;(5S,6S)-2-amino-6-(2,4-difluorophenyl)-3,6-dimethyl-5-[5-(trifluoromethyl)-2-pyridinyl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-(2,4-difluorophenyl)-3,6-dimethyl-5-[5-(trifluoromethyl)-2-pyridinyl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-(3-piperidin-1-ylphenyl)-5H-pyrimidin-4-one;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-(3-ethoxypropyl)benzamide (PubChem CID 159691544) has the molecular formula C104H110F13N19O8 and a molecular weight of 2001.12 g/mol. Its IUPAC name is (5R,6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-[3-(trifluoromethoxy)phenyl]-5H-pyrimidin-4-one;(5S,6S)-2-amino-6-(2,4-difluorophenyl)-3,6-dimethyl-5-[5-(trifluoromethyl)-2-pyridinyl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-(2,4-difluorophenyl)-3,6-dimethyl-5-[5-(trifluoromethyl)-2-pyridinyl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-(3-piperidin-1-ylphenyl)-5H-pyrimidin-4-one;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-(3-ethoxypropyl)benzamide.

Molecular Properties

• Compound Name: (5R,6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-[3-(trifluoromethoxy)phenyl]-5H-pyrimidin-4-one;(5S,6S)-2-amino-6-(2,4-difluorophenyl)-3,6-dimethyl-5-[5-(trifluoromethyl)-2-pyridinyl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-(2,4-difluorophenyl)-3,6-dimethyl-5-[5-(trifluoromethyl)-2-pyridinyl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-(3-piperidin-1-ylphenyl)-5H-pyrimidin-4-one;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-(3-ethoxypropyl)benzamide
• PubChem CID: 159691544
• Molecular Formula: C104H110F13N19O8
• Molecular Weight: 2001.12 g/mol
• Exact Mass: 1999.86
• IUPAC Name: (5R,6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-[3-(trifluoromethoxy)phenyl]-5H-pyrimidin-4-one;(5S,6S)-2-amino-6-(2,4-difluorophenyl)-3,6-dimethyl-5-[5-(trifluoromethyl)-2-pyridinyl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-(2,4-difluorophenyl)-3,6-dimethyl-5-[5-(trifluoromethyl)-2-pyridinyl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-(3-piperidin-1-ylphenyl)-5H-pyrimidin-4-one;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-(3-ethoxypropyl)benzamide
• SMILES: CCOCCCNC(=O)c1cccc(CN2C(=O)C(c3ccccc3)(c3ccccc3)N=C2N)c1.CN1C(=O)C[C@@](C)(c2cccc(N3CCCCC3)c2)N=C1N.CN1C(=O)[C@@H](c2ccc(C(F)(F)F)cn2)[C@@](C)(c2ccc(F)cc2F)N=C1N.CN1C(=O)[C@H](c2ccc(C(C)(C)C)cc2)[C@@](C)(c2cccc(OC(F)(F)F)c2)N=C1N.CN1C(=O)[C@H](c2ccc(C(F)(F)F)cn2)[C@@](C)(c2ccc(F)cc2F)N=C1N
• InChI: InChI=1S/C28H30N4O3.C23H26F3N3O2.2C18H15F5N4O.C17H24N4O/c1-2-35-18-10-17-30-25(33)22-12-9-11-21(19-22)20-32-26(34)28(31-27(32)29,23-13-5-3-6-14-23)24-15-7-4-8-16-24;1-21(2,3)15-11-9-14(10-12-15)18-19(30)29(5)20(27)28-22(18,4)16-7-6-8-17(13-16)31-23(24,25)26;2*1-17(11-5-4-10(19)7-12(11)20)14(15(28)27(2)16(24)26-17)13-6-3-9(8-25-13)18(21,22)23;1-17(12-15(22)20(2)16(18)19-17)13-7-6-8-14(11-13)21-9-4-3-5-10-21/h3-9,11-16,19H,2,10,17-18,20H2,1H3,(H2,29,31)(H,30,33);6-13,18H,1-5H3,(H2,27,28);2*3-8,14H,1-2H3,(H2,24,26);6-8,11H,3-5,9-10,12H2,1-2H3,(H2,18,19)/t;18-,22+;14-,17+;14-,17-;17-/m.0010/s1
• InChIKey: MWMBNIWDGUMUTJ-AIMLJXRNSA-N
• XLogP: 16.51
• TPSA: 370.03 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 19
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2001.12
LogP ≤ 5	16.51
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-[3-(trifluoromethoxy)phenyl]-5H-pyrimidin-4-one;(5S,6S)-2-amino-6-(2,4-difluorophenyl)-3,6-dimethyl-5-[5-(trifluoromethyl)-2-pyridinyl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-(2,4-difluorophenyl)-3,6-dimethyl-5-[5-(trifluoromethyl)-2-pyridinyl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-(3-piperidin-1-ylphenyl)-5H-pyrimidin-4-one;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-(3-ethoxypropyl)benzamide?

The IUPAC name of (5R,6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-[3-(trifluoromethoxy)phenyl]-5H-pyrimidin-4-one;(5S,6S)-2-amino-6-(2,4-difluorophenyl)-3,6-dimethyl-5-[5-(trifluoromethyl)-2-pyridinyl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-(2,4-difluorophenyl)-3,6-dimethyl-5-[5-(trifluoromethyl)-2-pyridinyl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-(3-piperidin-1-ylphenyl)-5H-pyrimidin-4-one;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-(3-ethoxypropyl)benzamide (CID 159691544) is (5R,6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-[3-(trifluoromethoxy)phenyl]-5H-pyrimidin-4-one;(5S,6S)-2-amino-6-(2,4-difluorophenyl)-3,6-dimethyl-5-[5-(trifluoromethyl)-2-pyridinyl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-(2,4-difluorophenyl)-3,6-dimethyl-5-[5-(trifluoromethyl)-2-pyridinyl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-(3-piperidin-1-ylphenyl)-5H-pyrimidin-4-one;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-(3-ethoxypropyl)benzamide.

What is the SMILES notation for (5R,6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-[3-(trifluoromethoxy)phenyl]-5H-pyrimidin-4-one;(5S,6S)-2-amino-6-(2,4-difluorophenyl)-3,6-dimethyl-5-[5-(trifluoromethyl)-2-pyridinyl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-(2,4-difluorophenyl)-3,6-dimethyl-5-[5-(trifluoromethyl)-2-pyridinyl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-(3-piperidin-1-ylphenyl)-5H-pyrimidin-4-one;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-(3-ethoxypropyl)benzamide?

The canonical SMILES for (5R,6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-[3-(trifluoromethoxy)phenyl]-5H-pyrimidin-4-one;(5S,6S)-2-amino-6-(2,4-difluorophenyl)-3,6-dimethyl-5-[5-(trifluoromethyl)-2-pyridinyl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-(2,4-difluorophenyl)-3,6-dimethyl-5-[5-(trifluoromethyl)-2-pyridinyl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-(3-piperidin-1-ylphenyl)-5H-pyrimidin-4-one;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-(3-ethoxypropyl)benzamide is CCOCCCNC(=O)c1cccc(CN2C(=O)C(c3ccccc3)(c3ccccc3)N=C2N)c1.CN1C(=O)C[C@@](C)(c2cccc(N3CCCCC3)c2)N=C1N.CN1C(=O)[C@@H](c2ccc(C(F)(F)F)cn2)[C@@](C)(c2ccc(F)cc2F)N=C1N.CN1C(=O)[C@H](c2ccc(C(C)(C)C)cc2)[C@@](C)(c2cccc(OC(F)(F)F)c2)N=C1N.CN1C(=O)[C@H](c2ccc(C(F)(F)F)cn2)[C@@](C)(c2ccc(F)cc2F)N=C1N.

What is the InChIKey of (5R,6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-[3-(trifluoromethoxy)phenyl]-5H-pyrimidin-4-one;(5S,6S)-2-amino-6-(2,4-difluorophenyl)-3,6-dimethyl-5-[5-(trifluoromethyl)-2-pyridinyl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-(2,4-difluorophenyl)-3,6-dimethyl-5-[5-(trifluoromethyl)-2-pyridinyl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-(3-piperidin-1-ylphenyl)-5H-pyrimidin-4-one;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-(3-ethoxypropyl)benzamide?

The InChIKey is MWMBNIWDGUMUTJ-AIMLJXRNSA-N. The full InChI is InChI=1S/C28H30N4O3.C23H26F3N3O2.2C18H15F5N4O.C17H24N4O/c1-2-35-18-10-17-30-25(33)22-12-9-11-21(19-22)20-32-26(34)28(31-27(32)29,23-13-5-3-6-14-23)24-15-7-4-8-16-24;1-21(2,3)15-11-9-14(10-12-15)18-19(30)29(5)20(27)28-22(18,4)16-7-6-8-17(13-16)31-23(24,25)26;2*1-17(11-5-4-10(19)7-12(11)20)14(15(28)27(2)16(24)26-17)13-6-3-9(8-25-13)18(21,22)23;1-17(12-15(22)20(2)16(18)19-17)13-7-6-8-14(11-13)21-9-4-3-5-10-21/h3-9,11-16,19H,2,10,17-18,20H2,1H3,(H2,29,31)(H,30,33);6-13,18H,1-5H3,(H2,27,28);2*3-8,14H,1-2H3,(H2,24,26);6-8,11H,3-5,9-10,12H2,1-2H3,(H2,18,19)/t;18-,22+;14-,17+;14-,17-;17-/m.0010/s1.

What are the key properties of (5R,6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-[3-(trifluoromethoxy)phenyl]-5H-pyrimidin-4-one;(5S,6S)-2-amino-6-(2,4-difluorophenyl)-3,6-dimethyl-5-[5-(trifluoromethyl)-2-pyridinyl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-(2,4-difluorophenyl)-3,6-dimethyl-5-[5-(trifluoromethyl)-2-pyridinyl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-(3-piperidin-1-ylphenyl)-5H-pyrimidin-4-one;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-(3-ethoxypropyl)benzamide?

(5R,6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-[3-(trifluoromethoxy)phenyl]-5H-pyrimidin-4-one;(5S,6S)-2-amino-6-(2,4-difluorophenyl)-3,6-dimethyl-5-[5-(trifluoromethyl)-2-pyridinyl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-(2,4-difluorophenyl)-3,6-dimethyl-5-[5-(trifluoromethyl)-2-pyridinyl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-(3-piperidin-1-ylphenyl)-5H-pyrimidin-4-one;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-(3-ethoxypropyl)benzamide has a molecular weight of 2001.12 g/mol, XLogP of 16.51, 19 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-[3-(trifluoromethoxy)phenyl]-5H-pyrimidin-4-one;(5S,6S)-2-amino-6-(2,4-difluorophenyl)-3,6-dimethyl-5-[5-(trifluoromethyl)-2-pyridinyl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-6-(2,4-difluorophenyl)-3,6-dimethyl-5-[5-(trifluoromethyl)-2-pyridinyl]-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-(3-piperidin-1-ylphenyl)-5H-pyrimidin-4-one;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-(3-ethoxypropyl)benzamide is sourced from PubChem (CID 159691544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).