(6S)-2-amino-6-(5-bromo-4-methylthiophen-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one;5-[5-[(4S,5R)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-iodothiophen-3-yl]-2-fluorobenzonitrile;5-[5-[(4S,5S)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-iodothiophen-3-yl]-2-fluorobenzonitrile;2-[4-[(4S,5R)-2-amino-1,4-dimethyl-4-[4-(5-methyl-3-pyridinyl)thiophen-2-yl]-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile;(6S)-2-amino-3,6-dimethyl-6-[3-[3-(trifluoromethyl)phenyl]phenyl]-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-[[(3R)-1-propylsulfonylpiperidin-3-yl]methyl]imidazol-4-one

C120H125BrF5I2N23O8S5 — CID 159192841

About (6S)-2-amino-6-(5-bromo-4-methylthiophen-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one;5-[5-[(4S,5R)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-iodothiophen-3-yl]-2-fluorobenzonitrile;5-[5-[(4S,5S)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-iodothiophen-3-yl]-2-fluorobenzonitrile;2-[4-[(4S,5R)-2-amino-1,4-dimethyl-4-[4-(5-methyl-3-pyridinyl)thiophen-2-yl]-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile;(6S)-2-amino-3,6-dimethyl-6-[3-[3-(trifluoromethyl)phenyl]phenyl]-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-[[(3R)-1-propylsulfonylpiperidin-3-yl]methyl]imidazol-4-one

(6S)-2-amino-6-(5-bromo-4-methylthiophen-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one;5-[5-[(4S,5R)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-iodothiophen-3-yl]-2-fluorobenzonitrile;5-[5-[(4S,5S)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-iodothiophen-3-yl]-2-fluorobenzonitrile;2-[4-[(4S,5R)-2-amino-1,4-dimethyl-4-[4-(5-methyl-3-pyridinyl)thiophen-2-yl]-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile;(6S)-2-amino-3,6-dimethyl-6-[3-[3-(trifluoromethyl)phenyl]phenyl]-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-[[(3R)-1-propylsulfonylpiperidin-3-yl]methyl]imidazol-4-one (PubChem CID 159192841) has the molecular formula C120H125BrF5I2N23O8S5 and a molecular weight of 2606.51 g/mol. Its IUPAC name is (6S)-2-amino-6-(5-bromo-4-methylthiophen-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one;5-[5-[(4S,5R)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-iodothiophen-3-yl]-2-fluorobenzonitrile;5-[5-[(4S,5S)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-iodothiophen-3-yl]-2-fluorobenzonitrile;2-[4-[(4S,5R)-2-amino-1,4-dimethyl-4-[4-(5-methyl-3-pyridinyl)thiophen-2-yl]-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile;(6S)-2-amino-3,6-dimethyl-6-[3-[3-(trifluoromethyl)phenyl]phenyl]-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-[[(3R)-1-propylsulfonylpiperidin-3-yl]methyl]imidazol-4-one.

Molecular Properties

• Compound Name: (6S)-2-amino-6-(5-bromo-4-methylthiophen-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one;5-[5-[(4S,5R)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-iodothiophen-3-yl]-2-fluorobenzonitrile;5-[5-[(4S,5S)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-iodothiophen-3-yl]-2-fluorobenzonitrile;2-[4-[(4S,5R)-2-amino-1,4-dimethyl-4-[4-(5-methyl-3-pyridinyl)thiophen-2-yl]-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile;(6S)-2-amino-3,6-dimethyl-6-[3-[3-(trifluoromethyl)phenyl]phenyl]-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-[[(3R)-1-propylsulfonylpiperidin-3-yl]methyl]imidazol-4-one
• PubChem CID: 159192841
• Molecular Formula: C120H125BrF5I2N23O8S5
• Molecular Weight: 2606.51 g/mol
• Exact Mass: 2603.59
• IUPAC Name: (6S)-2-amino-6-(5-bromo-4-methylthiophen-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one;5-[5-[(4S,5R)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-iodothiophen-3-yl]-2-fluorobenzonitrile;5-[5-[(4S,5S)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-iodothiophen-3-yl]-2-fluorobenzonitrile;2-[4-[(4S,5R)-2-amino-1,4-dimethyl-4-[4-(5-methyl-3-pyridinyl)thiophen-2-yl]-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile;(6S)-2-amino-3,6-dimethyl-6-[3-[3-(trifluoromethyl)phenyl]phenyl]-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-[[(3R)-1-propylsulfonylpiperidin-3-yl]methyl]imidazol-4-one
• SMILES: CCCS(=O)(=O)N1CCC[C@H](CN2C(=O)C(c3ccccc3)(c3ccccc3)N=C2N)C1.CN1C(=O)C[C@@](C)(c2cccc(-c3cccc(C(F)(F)F)c3)c2)N=C1N.CN1C(=O)[C@@H](C2CC2)[C@@](C)(c2cc(-c3ccc(F)c(C#N)c3)c(I)s2)N=C1N.CN1C(=O)[C@H](C2CC2)[C@@](C)(c2cc(-c3ccc(F)c(C#N)c3)c(I)s2)N=C1N.Cc1cc([C@]2(C)CC(=O)N(C)C(N)=N2)sc1Br.Cc1cncc(-c2csc([C@@]3(C)N=C(N)N(C)C(=O)[C@@H]3c3ccc(C(C)(C)C#N)cc3)c2)c1
• InChI: InChI=1S/C26H27N5OS.C24H30N4O3S.2C20H18FIN4OS.C19H18F3N3O.C11H14BrN3OS/c1-16-10-18(13-29-12-16)19-11-21(33-14-19)26(4)22(23(32)31(5)24(28)30-26)17-6-8-20(9-7-17)25(2,3)15-27;1-2-16-32(30,31)27-15-9-10-19(17-27)18-28-22(29)24(26-23(28)25,20-11-5-3-6-12-20)21-13-7-4-8-14-21;2*1-20(16(10-3-4-10)18(27)26(2)19(24)25-20)15-8-13(17(22)28-15)11-5-6-14(21)12(7-11)9-23;1-18(11-16(26)25(2)17(23)24-18)14-7-3-5-12(9-14)13-6-4-8-15(10-13)19(20,21)22;1-6-4-7(17-9(6)12)11(2)5-8(16)15(3)10(13)14-11/h6-14,22H,1-5H3,(H2,28,30);3-8,11-14,19H,2,9-10,15-18H2,1H3,(H2,25,26);2*5-8,10,16H,3-4H2,1-2H3,(H2,24,25);3-10H,11H2,1-2H3,(H2,23,24);4H,5H2,1-3H3,(H2,13,14)/t22-,26+;19-;16-,20+;16-,20-;18-;11-/m000100/s1
• InChIKey: KOHOPBSDEVDDMR-XSUSAYJHSA-N
• XLogP: 21.34
• TPSA: 473.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 28
• Rotatable Bonds: 20
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2606.51
LogP ≤ 5	21.34
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-6-(5-bromo-4-methylthiophen-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one;5-[5-[(4S,5R)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-iodothiophen-3-yl]-2-fluorobenzonitrile;5-[5-[(4S,5S)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-iodothiophen-3-yl]-2-fluorobenzonitrile;2-[4-[(4S,5R)-2-amino-1,4-dimethyl-4-[4-(5-methyl-3-pyridinyl)thiophen-2-yl]-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile;(6S)-2-amino-3,6-dimethyl-6-[3-[3-(trifluoromethyl)phenyl]phenyl]-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-[[(3R)-1-propylsulfonylpiperidin-3-yl]methyl]imidazol-4-one?

The IUPAC name of (6S)-2-amino-6-(5-bromo-4-methylthiophen-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one;5-[5-[(4S,5R)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-iodothiophen-3-yl]-2-fluorobenzonitrile;5-[5-[(4S,5S)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-iodothiophen-3-yl]-2-fluorobenzonitrile;2-[4-[(4S,5R)-2-amino-1,4-dimethyl-4-[4-(5-methyl-3-pyridinyl)thiophen-2-yl]-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile;(6S)-2-amino-3,6-dimethyl-6-[3-[3-(trifluoromethyl)phenyl]phenyl]-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-[[(3R)-1-propylsulfonylpiperidin-3-yl]methyl]imidazol-4-one (CID 159192841) is (6S)-2-amino-6-(5-bromo-4-methylthiophen-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one;5-[5-[(4S,5R)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-iodothiophen-3-yl]-2-fluorobenzonitrile;5-[5-[(4S,5S)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-iodothiophen-3-yl]-2-fluorobenzonitrile;2-[4-[(4S,5R)-2-amino-1,4-dimethyl-4-[4-(5-methyl-3-pyridinyl)thiophen-2-yl]-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile;(6S)-2-amino-3,6-dimethyl-6-[3-[3-(trifluoromethyl)phenyl]phenyl]-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-[[(3R)-1-propylsulfonylpiperidin-3-yl]methyl]imidazol-4-one.

What is the SMILES notation for (6S)-2-amino-6-(5-bromo-4-methylthiophen-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one;5-[5-[(4S,5R)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-iodothiophen-3-yl]-2-fluorobenzonitrile;5-[5-[(4S,5S)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-iodothiophen-3-yl]-2-fluorobenzonitrile;2-[4-[(4S,5R)-2-amino-1,4-dimethyl-4-[4-(5-methyl-3-pyridinyl)thiophen-2-yl]-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile;(6S)-2-amino-3,6-dimethyl-6-[3-[3-(trifluoromethyl)phenyl]phenyl]-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-[[(3R)-1-propylsulfonylpiperidin-3-yl]methyl]imidazol-4-one?

The canonical SMILES for (6S)-2-amino-6-(5-bromo-4-methylthiophen-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one;5-[5-[(4S,5R)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-iodothiophen-3-yl]-2-fluorobenzonitrile;5-[5-[(4S,5S)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-iodothiophen-3-yl]-2-fluorobenzonitrile;2-[4-[(4S,5R)-2-amino-1,4-dimethyl-4-[4-(5-methyl-3-pyridinyl)thiophen-2-yl]-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile;(6S)-2-amino-3,6-dimethyl-6-[3-[3-(trifluoromethyl)phenyl]phenyl]-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-[[(3R)-1-propylsulfonylpiperidin-3-yl]methyl]imidazol-4-one is CCCS(=O)(=O)N1CCC[C@H](CN2C(=O)C(c3ccccc3)(c3ccccc3)N=C2N)C1.CN1C(=O)C[C@@](C)(c2cccc(-c3cccc(C(F)(F)F)c3)c2)N=C1N.CN1C(=O)[C@@H](C2CC2)[C@@](C)(c2cc(-c3ccc(F)c(C#N)c3)c(I)s2)N=C1N.CN1C(=O)[C@H](C2CC2)[C@@](C)(c2cc(-c3ccc(F)c(C#N)c3)c(I)s2)N=C1N.Cc1cc([C@]2(C)CC(=O)N(C)C(N)=N2)sc1Br.Cc1cncc(-c2csc([C@@]3(C)N=C(N)N(C)C(=O)[C@@H]3c3ccc(C(C)(C)C#N)cc3)c2)c1.

What is the InChIKey of (6S)-2-amino-6-(5-bromo-4-methylthiophen-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one;5-[5-[(4S,5R)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-iodothiophen-3-yl]-2-fluorobenzonitrile;5-[5-[(4S,5S)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-iodothiophen-3-yl]-2-fluorobenzonitrile;2-[4-[(4S,5R)-2-amino-1,4-dimethyl-4-[4-(5-methyl-3-pyridinyl)thiophen-2-yl]-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile;(6S)-2-amino-3,6-dimethyl-6-[3-[3-(trifluoromethyl)phenyl]phenyl]-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-[[(3R)-1-propylsulfonylpiperidin-3-yl]methyl]imidazol-4-one?

The InChIKey is KOHOPBSDEVDDMR-XSUSAYJHSA-N. The full InChI is InChI=1S/C26H27N5OS.C24H30N4O3S.2C20H18FIN4OS.C19H18F3N3O.C11H14BrN3OS/c1-16-10-18(13-29-12-16)19-11-21(33-14-19)26(4)22(23(32)31(5)24(28)30-26)17-6-8-20(9-7-17)25(2,3)15-27;1-2-16-32(30,31)27-15-9-10-19(17-27)18-28-22(29)24(26-23(28)25,20-11-5-3-6-12-20)21-13-7-4-8-14-21;2*1-20(16(10-3-4-10)18(27)26(2)19(24)25-20)15-8-13(17(22)28-15)11-5-6-14(21)12(7-11)9-23;1-18(11-16(26)25(2)17(23)24-18)14-7-3-5-12(9-14)13-6-4-8-15(10-13)19(20,21)22;1-6-4-7(17-9(6)12)11(2)5-8(16)15(3)10(13)14-11/h6-14,22H,1-5H3,(H2,28,30);3-8,11-14,19H,2,9-10,15-18H2,1H3,(H2,25,26);2*5-8,10,16H,3-4H2,1-2H3,(H2,24,25);3-10H,11H2,1-2H3,(H2,23,24);4H,5H2,1-3H3,(H2,13,14)/t22-,26+;19-;16-,20+;16-,20-;18-;11-/m000100/s1.

What are the key properties of (6S)-2-amino-6-(5-bromo-4-methylthiophen-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one;5-[5-[(4S,5R)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-iodothiophen-3-yl]-2-fluorobenzonitrile;5-[5-[(4S,5S)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-iodothiophen-3-yl]-2-fluorobenzonitrile;2-[4-[(4S,5R)-2-amino-1,4-dimethyl-4-[4-(5-methyl-3-pyridinyl)thiophen-2-yl]-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile;(6S)-2-amino-3,6-dimethyl-6-[3-[3-(trifluoromethyl)phenyl]phenyl]-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-[[(3R)-1-propylsulfonylpiperidin-3-yl]methyl]imidazol-4-one?

(6S)-2-amino-6-(5-bromo-4-methylthiophen-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one;5-[5-[(4S,5R)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-iodothiophen-3-yl]-2-fluorobenzonitrile;5-[5-[(4S,5S)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-iodothiophen-3-yl]-2-fluorobenzonitrile;2-[4-[(4S,5R)-2-amino-1,4-dimethyl-4-[4-(5-methyl-3-pyridinyl)thiophen-2-yl]-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile;(6S)-2-amino-3,6-dimethyl-6-[3-[3-(trifluoromethyl)phenyl]phenyl]-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-[[(3R)-1-propylsulfonylpiperidin-3-yl]methyl]imidazol-4-one has a molecular weight of 2606.51 g/mol, XLogP of 21.34, 20 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-2-amino-6-(5-bromo-4-methylthiophen-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one;5-[5-[(4S,5R)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-iodothiophen-3-yl]-2-fluorobenzonitrile;5-[5-[(4S,5S)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-iodothiophen-3-yl]-2-fluorobenzonitrile;2-[4-[(4S,5R)-2-amino-1,4-dimethyl-4-[4-(5-methyl-3-pyridinyl)thiophen-2-yl]-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile;(6S)-2-amino-3,6-dimethyl-6-[3-[3-(trifluoromethyl)phenyl]phenyl]-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-[[(3R)-1-propylsulfonylpiperidin-3-yl]methyl]imidazol-4-one is sourced from PubChem (CID 159192841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).