(6S)-2-amino-6-(5-bromothiophen-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[3-(cyclopropylmethoxy)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-5-(4-cyclopropylphenyl)-6-(2-cyclopropyl-4-pyridinyl)-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-3-nitrothiophen-2-yl]benzonitrile;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N,N-dimethylbenzamide;N-[4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]propane-2-sulfonamide

C118H124BrN23O12S4 — CID 162053623

About (6S)-2-amino-6-(5-bromothiophen-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[3-(cyclopropylmethoxy)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-5-(4-cyclopropylphenyl)-6-(2-cyclopropyl-4-pyridinyl)-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-3-nitrothiophen-2-yl]benzonitrile;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N,N-dimethylbenzamide;N-[4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]propane-2-sulfonamide

(6S)-2-amino-6-(5-bromothiophen-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[3-(cyclopropylmethoxy)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-5-(4-cyclopropylphenyl)-6-(2-cyclopropyl-4-pyridinyl)-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-3-nitrothiophen-2-yl]benzonitrile;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N,N-dimethylbenzamide;N-[4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]propane-2-sulfonamide (PubChem CID 162053623) has the molecular formula C118H124BrN23O12S4 and a molecular weight of 2264.61 g/mol. Its IUPAC name is (6S)-2-amino-6-(5-bromothiophen-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[3-(cyclopropylmethoxy)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-5-(4-cyclopropylphenyl)-6-(2-cyclopropyl-4-pyridinyl)-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-3-nitrothiophen-2-yl]benzonitrile;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N,N-dimethylbenzamide;N-[4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]propane-2-sulfonamide.

Molecular Properties

• Compound Name: (6S)-2-amino-6-(5-bromothiophen-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[3-(cyclopropylmethoxy)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-5-(4-cyclopropylphenyl)-6-(2-cyclopropyl-4-pyridinyl)-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-3-nitrothiophen-2-yl]benzonitrile;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N,N-dimethylbenzamide;N-[4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]propane-2-sulfonamide
• PubChem CID: 162053623
• Molecular Formula: C118H124BrN23O12S4
• Molecular Weight: 2264.61 g/mol
• Exact Mass: 2261.79
• IUPAC Name: (6S)-2-amino-6-(5-bromothiophen-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[3-(cyclopropylmethoxy)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-5-(4-cyclopropylphenyl)-6-(2-cyclopropyl-4-pyridinyl)-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-3-nitrothiophen-2-yl]benzonitrile;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N,N-dimethylbenzamide;N-[4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]propane-2-sulfonamide
• SMILES: CC(C)S(=O)(=O)Nc1ccc(CN2C(=O)C(c3ccccc3)(c3ccccc3)N=C2N)cc1.CN(C)C(=O)c1cccc(CN2C(=O)C(c3ccccc3)(c3ccccc3)N=C2N)c1.CN1C(=O)C(c2ccc(C3CC3)cc2)[C@@](C)(c2ccnc(C3CC3)c2)N=C1N.CN1C(=O)C[C@@](C)(c2cc([N+](=O)[O-])c(-c3cccc(C#N)c3)s2)N=C1N.CN1C(=O)C[C@@](C)(c2ccc(Br)s2)N=C1N.CN1C(=O)C[C@@](C)(c2ccc3scc(OCC4CC4)c3c2)N=C1N
• InChI: InChI=1S/C25H26N4O3S.C25H24N4O2.C23H26N4O.C18H21N3O2S.C17H15N5O3S.C10H12BrN3OS/c1-18(2)33(31,32)28-22-15-13-19(14-16-22)17-29-23(30)25(27-24(29)26,20-9-5-3-6-10-20)21-11-7-4-8-12-21;1-28(2)22(30)19-11-9-10-18(16-19)17-29-23(31)25(27-24(29)26,20-12-5-3-6-13-20)21-14-7-4-8-15-21;1-23(18-11-12-25-19(13-18)16-7-8-16)20(21(28)27(2)22(24)26-23)17-9-5-15(6-10-17)14-3-4-14;1-18(8-16(22)21(2)17(19)20-18)12-5-6-15-13(7-12)14(10-24-15)23-9-11-3-4-11;1-17(8-14(23)21(2)16(19)20-17)13-7-12(22(24)25)15(26-13)11-5-3-4-10(6-11)9-18;1-10(6-3-4-7(11)16-6)5-8(15)14(2)9(12)13-10/h3-16,18,28H,17H2,1-2H3,(H2,26,27);3-16H,17H2,1-2H3,(H2,26,27);5-6,9-14,16,20H,3-4,7-8H2,1-2H3,(H2,24,26);5-7,10-11H,3-4,8-9H2,1-2H3,(H2,19,20);3-7H,8H2,1-2H3,(H2,19,20);3-4H,5H2,1-2H3,(H2,12,13)/t;;20?,23-;18-;17-;10-/m..1000/s1
• InChIKey: YYWMFPRHGRZZSW-NNJPENJJSA-N
• XLogP: 17.62
• TPSA: 507.67 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 29
• Rotatable Bonds: 24
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2264.61
LogP ≤ 5	17.62
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-6-(5-bromothiophen-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[3-(cyclopropylmethoxy)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-5-(4-cyclopropylphenyl)-6-(2-cyclopropyl-4-pyridinyl)-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-3-nitrothiophen-2-yl]benzonitrile;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N,N-dimethylbenzamide;N-[4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]propane-2-sulfonamide?

The IUPAC name of (6S)-2-amino-6-(5-bromothiophen-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[3-(cyclopropylmethoxy)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-5-(4-cyclopropylphenyl)-6-(2-cyclopropyl-4-pyridinyl)-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-3-nitrothiophen-2-yl]benzonitrile;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N,N-dimethylbenzamide;N-[4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]propane-2-sulfonamide (CID 162053623) is (6S)-2-amino-6-(5-bromothiophen-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[3-(cyclopropylmethoxy)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-5-(4-cyclopropylphenyl)-6-(2-cyclopropyl-4-pyridinyl)-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-3-nitrothiophen-2-yl]benzonitrile;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N,N-dimethylbenzamide;N-[4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]propane-2-sulfonamide.

What is the SMILES notation for (6S)-2-amino-6-(5-bromothiophen-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[3-(cyclopropylmethoxy)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-5-(4-cyclopropylphenyl)-6-(2-cyclopropyl-4-pyridinyl)-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-3-nitrothiophen-2-yl]benzonitrile;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N,N-dimethylbenzamide;N-[4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]propane-2-sulfonamide?

The canonical SMILES for (6S)-2-amino-6-(5-bromothiophen-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[3-(cyclopropylmethoxy)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-5-(4-cyclopropylphenyl)-6-(2-cyclopropyl-4-pyridinyl)-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-3-nitrothiophen-2-yl]benzonitrile;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N,N-dimethylbenzamide;N-[4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]propane-2-sulfonamide is CC(C)S(=O)(=O)Nc1ccc(CN2C(=O)C(c3ccccc3)(c3ccccc3)N=C2N)cc1.CN(C)C(=O)c1cccc(CN2C(=O)C(c3ccccc3)(c3ccccc3)N=C2N)c1.CN1C(=O)C(c2ccc(C3CC3)cc2)[C@@](C)(c2ccnc(C3CC3)c2)N=C1N.CN1C(=O)C[C@@](C)(c2cc([N+](=O)[O-])c(-c3cccc(C#N)c3)s2)N=C1N.CN1C(=O)C[C@@](C)(c2ccc(Br)s2)N=C1N.CN1C(=O)C[C@@](C)(c2ccc3scc(OCC4CC4)c3c2)N=C1N.

What is the InChIKey of (6S)-2-amino-6-(5-bromothiophen-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[3-(cyclopropylmethoxy)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-5-(4-cyclopropylphenyl)-6-(2-cyclopropyl-4-pyridinyl)-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-3-nitrothiophen-2-yl]benzonitrile;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N,N-dimethylbenzamide;N-[4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]propane-2-sulfonamide?

The InChIKey is YYWMFPRHGRZZSW-NNJPENJJSA-N. The full InChI is InChI=1S/C25H26N4O3S.C25H24N4O2.C23H26N4O.C18H21N3O2S.C17H15N5O3S.C10H12BrN3OS/c1-18(2)33(31,32)28-22-15-13-19(14-16-22)17-29-23(30)25(27-24(29)26,20-9-5-3-6-10-20)21-11-7-4-8-12-21;1-28(2)22(30)19-11-9-10-18(16-19)17-29-23(31)25(27-24(29)26,20-12-5-3-6-13-20)21-14-7-4-8-15-21;1-23(18-11-12-25-19(13-18)16-7-8-16)20(21(28)27(2)22(24)26-23)17-9-5-15(6-10-17)14-3-4-14;1-18(8-16(22)21(2)17(19)20-18)12-5-6-15-13(7-12)14(10-24-15)23-9-11-3-4-11;1-17(8-14(23)21(2)16(19)20-17)13-7-12(22(24)25)15(26-13)11-5-3-4-10(6-11)9-18;1-10(6-3-4-7(11)16-6)5-8(15)14(2)9(12)13-10/h3-16,18,28H,17H2,1-2H3,(H2,26,27);3-16H,17H2,1-2H3,(H2,26,27);5-6,9-14,16,20H,3-4,7-8H2,1-2H3,(H2,24,26);5-7,10-11H,3-4,8-9H2,1-2H3,(H2,19,20);3-7H,8H2,1-2H3,(H2,19,20);3-4H,5H2,1-2H3,(H2,12,13)/t;;20?,23-;18-;17-;10-/m..1000/s1.

What are the key properties of (6S)-2-amino-6-(5-bromothiophen-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[3-(cyclopropylmethoxy)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-5-(4-cyclopropylphenyl)-6-(2-cyclopropyl-4-pyridinyl)-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-3-nitrothiophen-2-yl]benzonitrile;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N,N-dimethylbenzamide;N-[4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]propane-2-sulfonamide?

(6S)-2-amino-6-(5-bromothiophen-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[3-(cyclopropylmethoxy)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-5-(4-cyclopropylphenyl)-6-(2-cyclopropyl-4-pyridinyl)-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-3-nitrothiophen-2-yl]benzonitrile;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N,N-dimethylbenzamide;N-[4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]propane-2-sulfonamide has a molecular weight of 2264.61 g/mol, XLogP of 17.62, 24 rotatable bonds, 7 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-2-amino-6-(5-bromothiophen-2-yl)-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-6-[3-(cyclopropylmethoxy)-1-benzothiophen-5-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-5-(4-cyclopropylphenyl)-6-(2-cyclopropyl-4-pyridinyl)-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-3-nitrothiophen-2-yl]benzonitrile;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N,N-dimethylbenzamide;N-[4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]propane-2-sulfonamide is sourced from PubChem (CID 162053623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).