(5S,6R)-2-amino-6-(4-bromo-3-chlorothiophen-2-yl)-5-iodo-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6R)-2-amino-6-(4-bromo-3-chlorothiophen-2-yl)-5-iodo-3,6-dimethyl-5H-pyrimidin-4-one;5-[5-[(4S,5S)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]-2-fluorobenzonitrile;3-[5-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)thiophen-3-yl]benzonitrile;5-[5-[(4S)-2-amino-5-(4-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-methyl-N-(2-phenylethyl)benzamide

C111H104Br2Cl2FI2N23O8S5 — CID 159897427

About (5S,6R)-2-amino-6-(4-bromo-3-chlorothiophen-2-yl)-5-iodo-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6R)-2-amino-6-(4-bromo-3-chlorothiophen-2-yl)-5-iodo-3,6-dimethyl-5H-pyrimidin-4-one;5-[5-[(4S,5S)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]-2-fluorobenzonitrile;3-[5-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)thiophen-3-yl]benzonitrile;5-[5-[(4S)-2-amino-5-(4-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-methyl-N-(2-phenylethyl)benzamide

(5S,6R)-2-amino-6-(4-bromo-3-chlorothiophen-2-yl)-5-iodo-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6R)-2-amino-6-(4-bromo-3-chlorothiophen-2-yl)-5-iodo-3,6-dimethyl-5H-pyrimidin-4-one;5-[5-[(4S,5S)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]-2-fluorobenzonitrile;3-[5-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)thiophen-3-yl]benzonitrile;5-[5-[(4S)-2-amino-5-(4-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-methyl-N-(2-phenylethyl)benzamide (PubChem CID 159897427) has the molecular formula C111H104Br2Cl2FI2N23O8S5 and a molecular weight of 2552.06 g/mol. Its IUPAC name is (5S,6R)-2-amino-6-(4-bromo-3-chlorothiophen-2-yl)-5-iodo-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6R)-2-amino-6-(4-bromo-3-chlorothiophen-2-yl)-5-iodo-3,6-dimethyl-5H-pyrimidin-4-one;5-[5-[(4S,5S)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]-2-fluorobenzonitrile;3-[5-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)thiophen-3-yl]benzonitrile;5-[5-[(4S)-2-amino-5-(4-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-methyl-N-(2-phenylethyl)benzamide.

Molecular Properties

• Compound Name: (5S,6R)-2-amino-6-(4-bromo-3-chlorothiophen-2-yl)-5-iodo-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6R)-2-amino-6-(4-bromo-3-chlorothiophen-2-yl)-5-iodo-3,6-dimethyl-5H-pyrimidin-4-one;5-[5-[(4S,5S)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]-2-fluorobenzonitrile;3-[5-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)thiophen-3-yl]benzonitrile;5-[5-[(4S)-2-amino-5-(4-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-methyl-N-(2-phenylethyl)benzamide
• PubChem CID: 159897427
• Molecular Formula: C111H104Br2Cl2FI2N23O8S5
• Molecular Weight: 2552.06 g/mol
• Exact Mass: 2547.29
• IUPAC Name: (5S,6R)-2-amino-6-(4-bromo-3-chlorothiophen-2-yl)-5-iodo-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6R)-2-amino-6-(4-bromo-3-chlorothiophen-2-yl)-5-iodo-3,6-dimethyl-5H-pyrimidin-4-one;5-[5-[(4S,5S)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]-2-fluorobenzonitrile;3-[5-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)thiophen-3-yl]benzonitrile;5-[5-[(4S)-2-amino-5-(4-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-methyl-N-(2-phenylethyl)benzamide
• SMILES: CN(CCc1ccccc1)C(=O)c1cccc(CN2C(=O)C(c3ccccc3)(c3ccccc3)N=C2N)c1.CN1C(=O)C(C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.CN1C(=O)[C@@H](C2CC2)[C@@](C)(c2ccc(-c3ccc(F)c(C#N)c3)s2)N=C1N.CN1C(=O)[C@@H](I)[C@@](C)(c2scc(Br)c2Cl)N=C1N.CN1C(=O)[C@H](I)[C@@](C)(c2scc(Br)c2Cl)N=C1N.COc1ccc(C2C(=O)N(C)C(N)=N[C@]2(C)c2cc(-c3cncc(C#N)c3)cs2)cc1
• InChI: InChI=1S/C32H30N4O2.C23H21N5O2S.C20H19FN4OS.C16H14N4OS.2C10H10BrClIN3OS/c1-35(21-20-24-12-5-2-6-13-24)29(37)26-15-11-14-25(22-26)23-36-30(38)32(34-31(36)33,27-16-7-3-8-17-27)28-18-9-4-10-19-28;1-23(19-9-17(13-31-19)16-8-14(10-24)11-26-12-16)20(21(29)28(2)22(25)27-23)15-4-6-18(30-3)7-5-15;1-20(17(11-3-4-11)18(26)25(2)19(23)24-20)16-8-7-15(27-16)12-5-6-14(21)13(9-12)10-22;1-16(14(21)20(2)15(18)19-16)13-7-12(9-22-13)11-5-3-4-10(6-11)8-17;2*1-10(7-5(12)4(11)3-18-7)6(13)8(17)16(2)9(14)15-10/h2-19,22H,20-21,23H2,1H3,(H2,33,34);4-9,11-13,20H,1-3H3,(H2,25,27);5-9,11,17H,3-4H2,1-2H3,(H2,23,24);3-7,9H,1-2H3,(H2,18,19);2*3,6H,1-2H3,(H2,14,15)/t;20?,23-;17-,20-;;6-,10+;6-,10-/m.11.10/s1
• InChIKey: NVNDWIBDWWHMIQ-JLBXQKKHSA-N
• XLogP: 19.76
• TPSA: 465.94 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 29
• Rotatable Bonds: 19
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2552.06
LogP ≤ 5	19.76
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S,6R)-2-amino-6-(4-bromo-3-chlorothiophen-2-yl)-5-iodo-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6R)-2-amino-6-(4-bromo-3-chlorothiophen-2-yl)-5-iodo-3,6-dimethyl-5H-pyrimidin-4-one;5-[5-[(4S,5S)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]-2-fluorobenzonitrile;3-[5-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)thiophen-3-yl]benzonitrile;5-[5-[(4S)-2-amino-5-(4-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-methyl-N-(2-phenylethyl)benzamide?

The IUPAC name of (5S,6R)-2-amino-6-(4-bromo-3-chlorothiophen-2-yl)-5-iodo-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6R)-2-amino-6-(4-bromo-3-chlorothiophen-2-yl)-5-iodo-3,6-dimethyl-5H-pyrimidin-4-one;5-[5-[(4S,5S)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]-2-fluorobenzonitrile;3-[5-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)thiophen-3-yl]benzonitrile;5-[5-[(4S)-2-amino-5-(4-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-methyl-N-(2-phenylethyl)benzamide (CID 159897427) is (5S,6R)-2-amino-6-(4-bromo-3-chlorothiophen-2-yl)-5-iodo-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6R)-2-amino-6-(4-bromo-3-chlorothiophen-2-yl)-5-iodo-3,6-dimethyl-5H-pyrimidin-4-one;5-[5-[(4S,5S)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]-2-fluorobenzonitrile;3-[5-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)thiophen-3-yl]benzonitrile;5-[5-[(4S)-2-amino-5-(4-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-methyl-N-(2-phenylethyl)benzamide.

What is the SMILES notation for (5S,6R)-2-amino-6-(4-bromo-3-chlorothiophen-2-yl)-5-iodo-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6R)-2-amino-6-(4-bromo-3-chlorothiophen-2-yl)-5-iodo-3,6-dimethyl-5H-pyrimidin-4-one;5-[5-[(4S,5S)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]-2-fluorobenzonitrile;3-[5-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)thiophen-3-yl]benzonitrile;5-[5-[(4S)-2-amino-5-(4-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-methyl-N-(2-phenylethyl)benzamide?

The canonical SMILES for (5S,6R)-2-amino-6-(4-bromo-3-chlorothiophen-2-yl)-5-iodo-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6R)-2-amino-6-(4-bromo-3-chlorothiophen-2-yl)-5-iodo-3,6-dimethyl-5H-pyrimidin-4-one;5-[5-[(4S,5S)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]-2-fluorobenzonitrile;3-[5-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)thiophen-3-yl]benzonitrile;5-[5-[(4S)-2-amino-5-(4-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-methyl-N-(2-phenylethyl)benzamide is CN(CCc1ccccc1)C(=O)c1cccc(CN2C(=O)C(c3ccccc3)(c3ccccc3)N=C2N)c1.CN1C(=O)C(C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.CN1C(=O)[C@@H](C2CC2)[C@@](C)(c2ccc(-c3ccc(F)c(C#N)c3)s2)N=C1N.CN1C(=O)[C@@H](I)[C@@](C)(c2scc(Br)c2Cl)N=C1N.CN1C(=O)[C@H](I)[C@@](C)(c2scc(Br)c2Cl)N=C1N.COc1ccc(C2C(=O)N(C)C(N)=N[C@]2(C)c2cc(-c3cncc(C#N)c3)cs2)cc1.

What is the InChIKey of (5S,6R)-2-amino-6-(4-bromo-3-chlorothiophen-2-yl)-5-iodo-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6R)-2-amino-6-(4-bromo-3-chlorothiophen-2-yl)-5-iodo-3,6-dimethyl-5H-pyrimidin-4-one;5-[5-[(4S,5S)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]-2-fluorobenzonitrile;3-[5-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)thiophen-3-yl]benzonitrile;5-[5-[(4S)-2-amino-5-(4-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-methyl-N-(2-phenylethyl)benzamide?

The InChIKey is NVNDWIBDWWHMIQ-JLBXQKKHSA-N. The full InChI is InChI=1S/C32H30N4O2.C23H21N5O2S.C20H19FN4OS.C16H14N4OS.2C10H10BrClIN3OS/c1-35(21-20-24-12-5-2-6-13-24)29(37)26-15-11-14-25(22-26)23-36-30(38)32(34-31(36)33,27-16-7-3-8-17-27)28-18-9-4-10-19-28;1-23(19-9-17(13-31-19)16-8-14(10-24)11-26-12-16)20(21(29)28(2)22(25)27-23)15-4-6-18(30-3)7-5-15;1-20(17(11-3-4-11)18(26)25(2)19(23)24-20)16-8-7-15(27-16)12-5-6-14(21)13(9-12)10-22;1-16(14(21)20(2)15(18)19-16)13-7-12(9-22-13)11-5-3-4-10(6-11)8-17;2*1-10(7-5(12)4(11)3-18-7)6(13)8(17)16(2)9(14)15-10/h2-19,22H,20-21,23H2,1H3,(H2,33,34);4-9,11-13,20H,1-3H3,(H2,25,27);5-9,11,17H,3-4H2,1-2H3,(H2,23,24);3-7,9H,1-2H3,(H2,18,19);2*3,6H,1-2H3,(H2,14,15)/t;20?,23-;17-,20-;;6-,10+;6-,10-/m.11.10/s1.

What are the key properties of (5S,6R)-2-amino-6-(4-bromo-3-chlorothiophen-2-yl)-5-iodo-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6R)-2-amino-6-(4-bromo-3-chlorothiophen-2-yl)-5-iodo-3,6-dimethyl-5H-pyrimidin-4-one;5-[5-[(4S,5S)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]-2-fluorobenzonitrile;3-[5-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)thiophen-3-yl]benzonitrile;5-[5-[(4S)-2-amino-5-(4-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-methyl-N-(2-phenylethyl)benzamide?

(5S,6R)-2-amino-6-(4-bromo-3-chlorothiophen-2-yl)-5-iodo-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6R)-2-amino-6-(4-bromo-3-chlorothiophen-2-yl)-5-iodo-3,6-dimethyl-5H-pyrimidin-4-one;5-[5-[(4S,5S)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]-2-fluorobenzonitrile;3-[5-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)thiophen-3-yl]benzonitrile;5-[5-[(4S)-2-amino-5-(4-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-methyl-N-(2-phenylethyl)benzamide has a molecular weight of 2552.06 g/mol, XLogP of 19.76, 19 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6R)-2-amino-6-(4-bromo-3-chlorothiophen-2-yl)-5-iodo-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6R)-2-amino-6-(4-bromo-3-chlorothiophen-2-yl)-5-iodo-3,6-dimethyl-5H-pyrimidin-4-one;5-[5-[(4S,5S)-2-amino-5-cyclopropyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]-2-fluorobenzonitrile;3-[5-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)thiophen-3-yl]benzonitrile;5-[5-[(4S)-2-amino-5-(4-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-methyl-N-(2-phenylethyl)benzamide is sourced from PubChem (CID 159897427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).