3-[[(4S)-2-amino-4-(1-benzothiophen-5-yl)-4-methyl-6-oxo-5H-pyrimidin-1-yl]methyl]-N-butylbenzamide;(5S,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]-5H-pyrimidin-4-one;(5S,6R)-2-amino-6-(3,4-dibromothiophen-2-yl)-5-iodo-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6R)-2-amino-6-(3,4-dibromothiophen-2-yl)-5-iodo-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-(thiophen-3-ylmethyl)piperidin-3-yl]-5H-pyrimidin-4-one;2-amino-5-(2-fluoro-5-pyridin-4-ylphenyl)-3,5-dimethylimidazol-4-one

C125H139Br4FI2N30O8S4 — CID 158503125

About 3-[[(4S)-2-amino-4-(1-benzothiophen-5-yl)-4-methyl-6-oxo-5H-pyrimidin-1-yl]methyl]-N-butylbenzamide;(5S,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]-5H-pyrimidin-4-one;(5S,6R)-2-amino-6-(3,4-dibromothiophen-2-yl)-5-iodo-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6R)-2-amino-6-(3,4-dibromothiophen-2-yl)-5-iodo-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-(thiophen-3-ylmethyl)piperidin-3-yl]-5H-pyrimidin-4-one;2-amino-5-(2-fluoro-5-pyridin-4-ylphenyl)-3,5-dimethylimidazol-4-one

3-[[(4S)-2-amino-4-(1-benzothiophen-5-yl)-4-methyl-6-oxo-5H-pyrimidin-1-yl]methyl]-N-butylbenzamide;(5S,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]-5H-pyrimidin-4-one;(5S,6R)-2-amino-6-(3,4-dibromothiophen-2-yl)-5-iodo-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6R)-2-amino-6-(3,4-dibromothiophen-2-yl)-5-iodo-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-(thiophen-3-ylmethyl)piperidin-3-yl]-5H-pyrimidin-4-one;2-amino-5-(2-fluoro-5-pyridin-4-ylphenyl)-3,5-dimethylimidazol-4-one (PubChem CID 158503125) has the molecular formula C125H139Br4FI2N30O8S4 and a molecular weight of 2910.38 g/mol. Its IUPAC name is 3-[[(4S)-2-amino-4-(1-benzothiophen-5-yl)-4-methyl-6-oxo-5H-pyrimidin-1-yl]methyl]-N-butylbenzamide;(5S,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]-5H-pyrimidin-4-one;(5S,6R)-2-amino-6-(3,4-dibromothiophen-2-yl)-5-iodo-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6R)-2-amino-6-(3,4-dibromothiophen-2-yl)-5-iodo-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-(thiophen-3-ylmethyl)piperidin-3-yl]-5H-pyrimidin-4-one;2-amino-5-(2-fluoro-5-pyridin-4-ylphenyl)-3,5-dimethylimidazol-4-one.

Molecular Properties

• Compound Name: 3-[[(4S)-2-amino-4-(1-benzothiophen-5-yl)-4-methyl-6-oxo-5H-pyrimidin-1-yl]methyl]-N-butylbenzamide;(5S,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]-5H-pyrimidin-4-one;(5S,6R)-2-amino-6-(3,4-dibromothiophen-2-yl)-5-iodo-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6R)-2-amino-6-(3,4-dibromothiophen-2-yl)-5-iodo-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-(thiophen-3-ylmethyl)piperidin-3-yl]-5H-pyrimidin-4-one;2-amino-5-(2-fluoro-5-pyridin-4-ylphenyl)-3,5-dimethylimidazol-4-one
• PubChem CID: 158503125
• Molecular Formula: C125H139Br4FI2N30O8S4
• Molecular Weight: 2910.38 g/mol
• Exact Mass: 2904.51
• IUPAC Name: 3-[[(4S)-2-amino-4-(1-benzothiophen-5-yl)-4-methyl-6-oxo-5H-pyrimidin-1-yl]methyl]-N-butylbenzamide;(5S,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]-5H-pyrimidin-4-one;(5S,6R)-2-amino-6-(3,4-dibromothiophen-2-yl)-5-iodo-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6R)-2-amino-6-(3,4-dibromothiophen-2-yl)-5-iodo-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-(thiophen-3-ylmethyl)piperidin-3-yl]-5H-pyrimidin-4-one;2-amino-5-(2-fluoro-5-pyridin-4-ylphenyl)-3,5-dimethylimidazol-4-one
• SMILES: CCCCNC(=O)c1cccc(CN2C(=O)C[C@@](C)(c3ccc4sccc4c3)N=C2N)c1.CN1C(=O)C(C)(c2cc(-c3ccncc3)ccc2F)N=C1N.CN1C(=O)C[C@@](C)(C2CCCN(Cc3ccsc3)C2)N=C1N.CN1C(=O)[C@@H](I)[C@@](C)(c2scc(Br)c2Br)N=C1N.CN1C(=O)[C@@H](c2ccc(C3CC3)cc2)[C@@](C)(c2ccnc(-c3cnn(C)c3)c2)N=C1N.CN1C(=O)[C@H](I)[C@@](C)(c2scc(Br)c2Br)N=C1N.CN1C(=O)[C@H](c2ccc(C3CC3)cc2)[C@@](C)(c2ccnc(-c3cnn(C)c3)c2)N=C1N
• InChI: InChI=1S/C25H28N4O2S.2C24H26N6O.C16H15FN4O.C16H24N4OS.2C10H10Br2IN3OS/c1-3-4-11-27-23(31)19-7-5-6-17(13-19)16-29-22(30)15-25(2,28-24(29)26)20-8-9-21-18(14-20)10-12-32-21;2*1-24(19-10-11-26-20(12-19)18-13-27-29(2)14-18)21(22(31)30(3)23(25)28-24)17-8-6-16(7-9-17)15-4-5-15;1-16(14(22)21(2)15(18)20-16)12-9-11(3-4-13(12)17)10-5-7-19-8-6-10;1-16(8-14(21)19(2)15(17)18-16)13-4-3-6-20(10-13)9-12-5-7-22-11-12;2*1-10(7-5(12)4(11)3-18-7)6(13)8(17)16(2)9(14)15-10/h5-10,12-14H,3-4,11,15-16H2,1-2H3,(H2,26,28)(H,27,31);2*6-15,21H,4-5H2,1-3H3,(H2,25,28);3-9H,1-2H3,(H2,18,20);5,7,11,13H,3-4,6,8-10H2,1-2H3,(H2,17,18);2*3,6H,1-2H3,(H2,14,15)/t25-;21-,24+;21-,24-;;13?,16-;6-,10+;6-,10-/m001.010/s1
• InChIKey: HKDJLGIMTWWDKY-NQZZAALSSA-N
• XLogP: 20.63
• TPSA: 517.48 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 34
• Rotatable Bonds: 22
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2910.38
LogP ≤ 5	20.63
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[(4S)-2-amino-4-(1-benzothiophen-5-yl)-4-methyl-6-oxo-5H-pyrimidin-1-yl]methyl]-N-butylbenzamide;(5S,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]-5H-pyrimidin-4-one;(5S,6R)-2-amino-6-(3,4-dibromothiophen-2-yl)-5-iodo-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6R)-2-amino-6-(3,4-dibromothiophen-2-yl)-5-iodo-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-(thiophen-3-ylmethyl)piperidin-3-yl]-5H-pyrimidin-4-one;2-amino-5-(2-fluoro-5-pyridin-4-ylphenyl)-3,5-dimethylimidazol-4-one?

The IUPAC name of 3-[[(4S)-2-amino-4-(1-benzothiophen-5-yl)-4-methyl-6-oxo-5H-pyrimidin-1-yl]methyl]-N-butylbenzamide;(5S,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]-5H-pyrimidin-4-one;(5S,6R)-2-amino-6-(3,4-dibromothiophen-2-yl)-5-iodo-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6R)-2-amino-6-(3,4-dibromothiophen-2-yl)-5-iodo-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-(thiophen-3-ylmethyl)piperidin-3-yl]-5H-pyrimidin-4-one;2-amino-5-(2-fluoro-5-pyridin-4-ylphenyl)-3,5-dimethylimidazol-4-one (CID 158503125) is 3-[[(4S)-2-amino-4-(1-benzothiophen-5-yl)-4-methyl-6-oxo-5H-pyrimidin-1-yl]methyl]-N-butylbenzamide;(5S,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]-5H-pyrimidin-4-one;(5S,6R)-2-amino-6-(3,4-dibromothiophen-2-yl)-5-iodo-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6R)-2-amino-6-(3,4-dibromothiophen-2-yl)-5-iodo-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-(thiophen-3-ylmethyl)piperidin-3-yl]-5H-pyrimidin-4-one;2-amino-5-(2-fluoro-5-pyridin-4-ylphenyl)-3,5-dimethylimidazol-4-one.

What is the SMILES notation for 3-[[(4S)-2-amino-4-(1-benzothiophen-5-yl)-4-methyl-6-oxo-5H-pyrimidin-1-yl]methyl]-N-butylbenzamide;(5S,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]-5H-pyrimidin-4-one;(5S,6R)-2-amino-6-(3,4-dibromothiophen-2-yl)-5-iodo-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6R)-2-amino-6-(3,4-dibromothiophen-2-yl)-5-iodo-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-(thiophen-3-ylmethyl)piperidin-3-yl]-5H-pyrimidin-4-one;2-amino-5-(2-fluoro-5-pyridin-4-ylphenyl)-3,5-dimethylimidazol-4-one?

The canonical SMILES for 3-[[(4S)-2-amino-4-(1-benzothiophen-5-yl)-4-methyl-6-oxo-5H-pyrimidin-1-yl]methyl]-N-butylbenzamide;(5S,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]-5H-pyrimidin-4-one;(5S,6R)-2-amino-6-(3,4-dibromothiophen-2-yl)-5-iodo-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6R)-2-amino-6-(3,4-dibromothiophen-2-yl)-5-iodo-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-(thiophen-3-ylmethyl)piperidin-3-yl]-5H-pyrimidin-4-one;2-amino-5-(2-fluoro-5-pyridin-4-ylphenyl)-3,5-dimethylimidazol-4-one is CCCCNC(=O)c1cccc(CN2C(=O)C[C@@](C)(c3ccc4sccc4c3)N=C2N)c1.CN1C(=O)C(C)(c2cc(-c3ccncc3)ccc2F)N=C1N.CN1C(=O)C[C@@](C)(C2CCCN(Cc3ccsc3)C2)N=C1N.CN1C(=O)[C@@H](I)[C@@](C)(c2scc(Br)c2Br)N=C1N.CN1C(=O)[C@@H](c2ccc(C3CC3)cc2)[C@@](C)(c2ccnc(-c3cnn(C)c3)c2)N=C1N.CN1C(=O)[C@H](I)[C@@](C)(c2scc(Br)c2Br)N=C1N.CN1C(=O)[C@H](c2ccc(C3CC3)cc2)[C@@](C)(c2ccnc(-c3cnn(C)c3)c2)N=C1N.

What is the InChIKey of 3-[[(4S)-2-amino-4-(1-benzothiophen-5-yl)-4-methyl-6-oxo-5H-pyrimidin-1-yl]methyl]-N-butylbenzamide;(5S,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]-5H-pyrimidin-4-one;(5S,6R)-2-amino-6-(3,4-dibromothiophen-2-yl)-5-iodo-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6R)-2-amino-6-(3,4-dibromothiophen-2-yl)-5-iodo-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-(thiophen-3-ylmethyl)piperidin-3-yl]-5H-pyrimidin-4-one;2-amino-5-(2-fluoro-5-pyridin-4-ylphenyl)-3,5-dimethylimidazol-4-one?

The InChIKey is HKDJLGIMTWWDKY-NQZZAALSSA-N. The full InChI is InChI=1S/C25H28N4O2S.2C24H26N6O.C16H15FN4O.C16H24N4OS.2C10H10Br2IN3OS/c1-3-4-11-27-23(31)19-7-5-6-17(13-19)16-29-22(30)15-25(2,28-24(29)26)20-8-9-21-18(14-20)10-12-32-21;2*1-24(19-10-11-26-20(12-19)18-13-27-29(2)14-18)21(22(31)30(3)23(25)28-24)17-8-6-16(7-9-17)15-4-5-15;1-16(14(22)21(2)15(18)20-16)12-9-11(3-4-13(12)17)10-5-7-19-8-6-10;1-16(8-14(21)19(2)15(17)18-16)13-4-3-6-20(10-13)9-12-5-7-22-11-12;2*1-10(7-5(12)4(11)3-18-7)6(13)8(17)16(2)9(14)15-10/h5-10,12-14H,3-4,11,15-16H2,1-2H3,(H2,26,28)(H,27,31);2*6-15,21H,4-5H2,1-3H3,(H2,25,28);3-9H,1-2H3,(H2,18,20);5,7,11,13H,3-4,6,8-10H2,1-2H3,(H2,17,18);2*3,6H,1-2H3,(H2,14,15)/t25-;21-,24+;21-,24-;;13?,16-;6-,10+;6-,10-/m001.010/s1.

What are the key properties of 3-[[(4S)-2-amino-4-(1-benzothiophen-5-yl)-4-methyl-6-oxo-5H-pyrimidin-1-yl]methyl]-N-butylbenzamide;(5S,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]-5H-pyrimidin-4-one;(5S,6R)-2-amino-6-(3,4-dibromothiophen-2-yl)-5-iodo-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6R)-2-amino-6-(3,4-dibromothiophen-2-yl)-5-iodo-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-(thiophen-3-ylmethyl)piperidin-3-yl]-5H-pyrimidin-4-one;2-amino-5-(2-fluoro-5-pyridin-4-ylphenyl)-3,5-dimethylimidazol-4-one?

3-[[(4S)-2-amino-4-(1-benzothiophen-5-yl)-4-methyl-6-oxo-5H-pyrimidin-1-yl]methyl]-N-butylbenzamide;(5S,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]-5H-pyrimidin-4-one;(5S,6R)-2-amino-6-(3,4-dibromothiophen-2-yl)-5-iodo-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6R)-2-amino-6-(3,4-dibromothiophen-2-yl)-5-iodo-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-(thiophen-3-ylmethyl)piperidin-3-yl]-5H-pyrimidin-4-one;2-amino-5-(2-fluoro-5-pyridin-4-ylphenyl)-3,5-dimethylimidazol-4-one has a molecular weight of 2910.38 g/mol, XLogP of 20.63, 22 rotatable bonds, 8 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(4S)-2-amino-4-(1-benzothiophen-5-yl)-4-methyl-6-oxo-5H-pyrimidin-1-yl]methyl]-N-butylbenzamide;(5S,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-(4-cyclopropylphenyl)-3,6-dimethyl-6-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]-5H-pyrimidin-4-one;(5S,6R)-2-amino-6-(3,4-dibromothiophen-2-yl)-5-iodo-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6R)-2-amino-6-(3,4-dibromothiophen-2-yl)-5-iodo-3,6-dimethyl-5H-pyrimidin-4-one;(6S)-2-amino-3,6-dimethyl-6-[1-(thiophen-3-ylmethyl)piperidin-3-yl]-5H-pyrimidin-4-one;2-amino-5-(2-fluoro-5-pyridin-4-ylphenyl)-3,5-dimethylimidazol-4-one is sourced from PubChem (CID 158503125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).