(6S)-2-amino-6-(3-bromothiophen-2-yl)-3,6-dimethyl-5-[4-(trifluoromethoxy)phenyl]-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorothiophen-3-yl]-2-fluorobenzonitrile;(5R,6S)-2-amino-6-(3-ethenylphenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-4-ethyl-1-methyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile;(6S)-2-amino-6-[5-(3-fluorophenyl)-3-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-4-methyl-6-oxo-1-(pyridin-3-ylmethyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile

C112H103BrF9N23O7S4 — CID 162159897

About (6S)-2-amino-6-(3-bromothiophen-2-yl)-3,6-dimethyl-5-[4-(trifluoromethoxy)phenyl]-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorothiophen-3-yl]-2-fluorobenzonitrile;(5R,6S)-2-amino-6-(3-ethenylphenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-4-ethyl-1-methyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile;(6S)-2-amino-6-[5-(3-fluorophenyl)-3-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-4-methyl-6-oxo-1-(pyridin-3-ylmethyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile

(6S)-2-amino-6-(3-bromothiophen-2-yl)-3,6-dimethyl-5-[4-(trifluoromethoxy)phenyl]-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorothiophen-3-yl]-2-fluorobenzonitrile;(5R,6S)-2-amino-6-(3-ethenylphenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-4-ethyl-1-methyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile;(6S)-2-amino-6-[5-(3-fluorophenyl)-3-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-4-methyl-6-oxo-1-(pyridin-3-ylmethyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile (PubChem CID 162159897) has the molecular formula C112H103BrF9N23O7S4 and a molecular weight of 2262.36 g/mol. Its IUPAC name is (6S)-2-amino-6-(3-bromothiophen-2-yl)-3,6-dimethyl-5-[4-(trifluoromethoxy)phenyl]-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorothiophen-3-yl]-2-fluorobenzonitrile;(5R,6S)-2-amino-6-(3-ethenylphenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-4-ethyl-1-methyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile;(6S)-2-amino-6-[5-(3-fluorophenyl)-3-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-4-methyl-6-oxo-1-(pyridin-3-ylmethyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile.

Molecular Properties

• Compound Name: (6S)-2-amino-6-(3-bromothiophen-2-yl)-3,6-dimethyl-5-[4-(trifluoromethoxy)phenyl]-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorothiophen-3-yl]-2-fluorobenzonitrile;(5R,6S)-2-amino-6-(3-ethenylphenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-4-ethyl-1-methyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile;(6S)-2-amino-6-[5-(3-fluorophenyl)-3-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-4-methyl-6-oxo-1-(pyridin-3-ylmethyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
• PubChem CID: 162159897
• Molecular Formula: C112H103BrF9N23O7S4
• Molecular Weight: 2262.36 g/mol
• Exact Mass: 2259.63
• IUPAC Name: (6S)-2-amino-6-(3-bromothiophen-2-yl)-3,6-dimethyl-5-[4-(trifluoromethoxy)phenyl]-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorothiophen-3-yl]-2-fluorobenzonitrile;(5R,6S)-2-amino-6-(3-ethenylphenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-4-ethyl-1-methyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile;(6S)-2-amino-6-[5-(3-fluorophenyl)-3-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-4-methyl-6-oxo-1-(pyridin-3-ylmethyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
• SMILES: C=Cc1cccc([C@@]2(C)N=C(N)N(C)C(=O)[C@@H]2c2ccc(C(F)(F)F)cc2)c1.CC[C@@]1(c2ccc(-c3cccc(C#N)c3)s2)CC(=O)N(C)C(N)=N1.CN1C(=O)C(c2ccc(OC(F)(F)F)cc2)[C@@](C)(c2sccc2Br)N=C1N.CN1C(=O)C[C@@](C)(c2cncc(-c3cccc(F)c3)c2)N=C1N.CN1C(=O)C[C@@](C)(c2scc(-c3ccc(F)c(C#N)c3)c2F)N=C1N.C[C@@]1(c2cc(-c3cccc(C#N)c3)cs2)CC(=O)N(Cc2cccnc2)C(N)=N1
• InChI: InChI=1S/C22H19N5OS.C21H20F3N3O.C18H18N4OS.C17H15BrF3N3O2S.C17H14F2N4OS.C17H17FN4O/c1-22(19-9-18(14-29-19)17-6-2-4-15(8-17)11-23)10-20(28)27(21(24)26-22)13-16-5-3-7-25-12-16;1-4-13-6-5-7-16(12-13)20(2)17(18(28)27(3)19(25)26-20)14-8-10-15(11-9-14)21(22,23)24;1-3-18(10-16(23)22(2)17(20)21-18)15-8-7-14(24-15)13-6-4-5-12(9-13)11-19;1-16(13-11(18)7-8-27-13)12(14(25)24(2)15(22)23-16)9-3-5-10(6-4-9)26-17(19,20)21;1-17(6-13(24)23(2)16(21)22-17)15-14(19)11(8-25-15)9-3-4-12(18)10(5-9)7-20;1-17(8-15(23)22(2)16(19)21-17)13-6-12(9-20-10-13)11-4-3-5-14(18)7-11/h2-9,12,14H,10,13H2,1H3,(H2,24,26);4-12,17H,1H2,2-3H3,(H2,25,26);4-9H,3,10H2,1-2H3,(H2,20,21);3-8,12H,1-2H3,(H2,22,23);3-5,8H,6H2,1-2H3,(H2,21,22);3-7,9-10H,8H2,1-2H3,(H2,19,21)/t22-;17-,20+;18-;12?,16-;2*17-/m000000/s1
• InChIKey: ZMIIMEBGKHEHCR-IATRZDMXSA-N
• XLogP: 20.28
• TPSA: 458.52 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 28
• Rotatable Bonds: 17
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2262.36
LogP ≤ 5	20.28
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-6-(3-bromothiophen-2-yl)-3,6-dimethyl-5-[4-(trifluoromethoxy)phenyl]-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorothiophen-3-yl]-2-fluorobenzonitrile;(5R,6S)-2-amino-6-(3-ethenylphenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-4-ethyl-1-methyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile;(6S)-2-amino-6-[5-(3-fluorophenyl)-3-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-4-methyl-6-oxo-1-(pyridin-3-ylmethyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?

The IUPAC name of (6S)-2-amino-6-(3-bromothiophen-2-yl)-3,6-dimethyl-5-[4-(trifluoromethoxy)phenyl]-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorothiophen-3-yl]-2-fluorobenzonitrile;(5R,6S)-2-amino-6-(3-ethenylphenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-4-ethyl-1-methyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile;(6S)-2-amino-6-[5-(3-fluorophenyl)-3-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-4-methyl-6-oxo-1-(pyridin-3-ylmethyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile (CID 162159897) is (6S)-2-amino-6-(3-bromothiophen-2-yl)-3,6-dimethyl-5-[4-(trifluoromethoxy)phenyl]-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorothiophen-3-yl]-2-fluorobenzonitrile;(5R,6S)-2-amino-6-(3-ethenylphenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-4-ethyl-1-methyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile;(6S)-2-amino-6-[5-(3-fluorophenyl)-3-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-4-methyl-6-oxo-1-(pyridin-3-ylmethyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile.

What is the SMILES notation for (6S)-2-amino-6-(3-bromothiophen-2-yl)-3,6-dimethyl-5-[4-(trifluoromethoxy)phenyl]-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorothiophen-3-yl]-2-fluorobenzonitrile;(5R,6S)-2-amino-6-(3-ethenylphenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-4-ethyl-1-methyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile;(6S)-2-amino-6-[5-(3-fluorophenyl)-3-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-4-methyl-6-oxo-1-(pyridin-3-ylmethyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?

The canonical SMILES for (6S)-2-amino-6-(3-bromothiophen-2-yl)-3,6-dimethyl-5-[4-(trifluoromethoxy)phenyl]-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorothiophen-3-yl]-2-fluorobenzonitrile;(5R,6S)-2-amino-6-(3-ethenylphenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-4-ethyl-1-methyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile;(6S)-2-amino-6-[5-(3-fluorophenyl)-3-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-4-methyl-6-oxo-1-(pyridin-3-ylmethyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile is C=Cc1cccc([C@@]2(C)N=C(N)N(C)C(=O)[C@@H]2c2ccc(C(F)(F)F)cc2)c1.CC[C@@]1(c2ccc(-c3cccc(C#N)c3)s2)CC(=O)N(C)C(N)=N1.CN1C(=O)C(c2ccc(OC(F)(F)F)cc2)[C@@](C)(c2sccc2Br)N=C1N.CN1C(=O)C[C@@](C)(c2cncc(-c3cccc(F)c3)c2)N=C1N.CN1C(=O)C[C@@](C)(c2scc(-c3ccc(F)c(C#N)c3)c2F)N=C1N.C[C@@]1(c2cc(-c3cccc(C#N)c3)cs2)CC(=O)N(Cc2cccnc2)C(N)=N1.

What is the InChIKey of (6S)-2-amino-6-(3-bromothiophen-2-yl)-3,6-dimethyl-5-[4-(trifluoromethoxy)phenyl]-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorothiophen-3-yl]-2-fluorobenzonitrile;(5R,6S)-2-amino-6-(3-ethenylphenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-4-ethyl-1-methyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile;(6S)-2-amino-6-[5-(3-fluorophenyl)-3-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-4-methyl-6-oxo-1-(pyridin-3-ylmethyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?

The InChIKey is ZMIIMEBGKHEHCR-IATRZDMXSA-N. The full InChI is InChI=1S/C22H19N5OS.C21H20F3N3O.C18H18N4OS.C17H15BrF3N3O2S.C17H14F2N4OS.C17H17FN4O/c1-22(19-9-18(14-29-19)17-6-2-4-15(8-17)11-23)10-20(28)27(21(24)26-22)13-16-5-3-7-25-12-16;1-4-13-6-5-7-16(12-13)20(2)17(18(28)27(3)19(25)26-20)14-8-10-15(11-9-14)21(22,23)24;1-3-18(10-16(23)22(2)17(20)21-18)15-8-7-14(24-15)13-6-4-5-12(9-13)11-19;1-16(13-11(18)7-8-27-13)12(14(25)24(2)15(22)23-16)9-3-5-10(6-4-9)26-17(19,20)21;1-17(6-13(24)23(2)16(21)22-17)15-14(19)11(8-25-15)9-3-4-12(18)10(5-9)7-20;1-17(8-15(23)22(2)16(19)21-17)13-6-12(9-20-10-13)11-4-3-5-14(18)7-11/h2-9,12,14H,10,13H2,1H3,(H2,24,26);4-12,17H,1H2,2-3H3,(H2,25,26);4-9H,3,10H2,1-2H3,(H2,20,21);3-8,12H,1-2H3,(H2,22,23);3-5,8H,6H2,1-2H3,(H2,21,22);3-7,9-10H,8H2,1-2H3,(H2,19,21)/t22-;17-,20+;18-;12?,16-;2*17-/m000000/s1.

What are the key properties of (6S)-2-amino-6-(3-bromothiophen-2-yl)-3,6-dimethyl-5-[4-(trifluoromethoxy)phenyl]-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorothiophen-3-yl]-2-fluorobenzonitrile;(5R,6S)-2-amino-6-(3-ethenylphenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-4-ethyl-1-methyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile;(6S)-2-amino-6-[5-(3-fluorophenyl)-3-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-4-methyl-6-oxo-1-(pyridin-3-ylmethyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?

(6S)-2-amino-6-(3-bromothiophen-2-yl)-3,6-dimethyl-5-[4-(trifluoromethoxy)phenyl]-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorothiophen-3-yl]-2-fluorobenzonitrile;(5R,6S)-2-amino-6-(3-ethenylphenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-4-ethyl-1-methyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile;(6S)-2-amino-6-[5-(3-fluorophenyl)-3-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-4-methyl-6-oxo-1-(pyridin-3-ylmethyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile has a molecular weight of 2262.36 g/mol, XLogP of 20.28, 17 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-2-amino-6-(3-bromothiophen-2-yl)-3,6-dimethyl-5-[4-(trifluoromethoxy)phenyl]-5H-pyrimidin-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-4-fluorothiophen-3-yl]-2-fluorobenzonitrile;(5R,6S)-2-amino-6-(3-ethenylphenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-4-ethyl-1-methyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile;(6S)-2-amino-6-[5-(3-fluorophenyl)-3-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-4-methyl-6-oxo-1-(pyridin-3-ylmethyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile is sourced from PubChem (CID 162159897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).