(5S,6S)-2-amino-5-(1,3-benzodioxol-5-yl)-6-(2-bromo-1,3-thiazol-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-(1,3-benzodioxol-5-yl)-6-(2-bromo-1,3-thiazol-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-5-(3-bromophenyl)-5-cyclohexyl-3-methylimidazol-4-one;2-amino-5-[5-(3,5-dichlorophenyl)thiophen-2-yl]-3-methyl-5-phenylimidazol-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-methylpyrazol-3-yl]benzene-1,3-dicarbonitrile

C86H82Br3Cl2N21O9S3 — CID 157258680

About (5S,6S)-2-amino-5-(1,3-benzodioxol-5-yl)-6-(2-bromo-1,3-thiazol-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-(1,3-benzodioxol-5-yl)-6-(2-bromo-1,3-thiazol-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-5-(3-bromophenyl)-5-cyclohexyl-3-methylimidazol-4-one;2-amino-5-[5-(3,5-dichlorophenyl)thiophen-2-yl]-3-methyl-5-phenylimidazol-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-methylpyrazol-3-yl]benzene-1,3-dicarbonitrile

(5S,6S)-2-amino-5-(1,3-benzodioxol-5-yl)-6-(2-bromo-1,3-thiazol-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-(1,3-benzodioxol-5-yl)-6-(2-bromo-1,3-thiazol-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-5-(3-bromophenyl)-5-cyclohexyl-3-methylimidazol-4-one;2-amino-5-[5-(3,5-dichlorophenyl)thiophen-2-yl]-3-methyl-5-phenylimidazol-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-methylpyrazol-3-yl]benzene-1,3-dicarbonitrile (PubChem CID 157258680) has the molecular formula C86H82Br3Cl2N21O9S3 and a molecular weight of 1960.56 g/mol. Its IUPAC name is (5S,6S)-2-amino-5-(1,3-benzodioxol-5-yl)-6-(2-bromo-1,3-thiazol-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-(1,3-benzodioxol-5-yl)-6-(2-bromo-1,3-thiazol-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-5-(3-bromophenyl)-5-cyclohexyl-3-methylimidazol-4-one;2-amino-5-[5-(3,5-dichlorophenyl)thiophen-2-yl]-3-methyl-5-phenylimidazol-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-methylpyrazol-3-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: (5S,6S)-2-amino-5-(1,3-benzodioxol-5-yl)-6-(2-bromo-1,3-thiazol-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-(1,3-benzodioxol-5-yl)-6-(2-bromo-1,3-thiazol-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-5-(3-bromophenyl)-5-cyclohexyl-3-methylimidazol-4-one;2-amino-5-[5-(3,5-dichlorophenyl)thiophen-2-yl]-3-methyl-5-phenylimidazol-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-methylpyrazol-3-yl]benzene-1,3-dicarbonitrile
• PubChem CID: 157258680
• Molecular Formula: C86H82Br3Cl2N21O9S3
• Molecular Weight: 1960.56 g/mol
• Exact Mass: 1955.27
• IUPAC Name: (5S,6S)-2-amino-5-(1,3-benzodioxol-5-yl)-6-(2-bromo-1,3-thiazol-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-(1,3-benzodioxol-5-yl)-6-(2-bromo-1,3-thiazol-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-5-(3-bromophenyl)-5-cyclohexyl-3-methylimidazol-4-one;2-amino-5-[5-(3,5-dichlorophenyl)thiophen-2-yl]-3-methyl-5-phenylimidazol-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-methylpyrazol-3-yl]benzene-1,3-dicarbonitrile
• SMILES: CN1C(=O)C(c2cccc(Br)c2)(C2CCCCC2)N=C1N.CN1C(=O)C(c2ccccc2)(c2ccc(-c3cc(Cl)cc(Cl)c3)s2)N=C1N.CN1C(=O)C[C@@](C)(c2cc(-c3cc(C#N)cc(C#N)c3)nn2C)N=C1N.CN1C(=O)[C@@H](c2ccc3c(c2)OCO3)[C@@](C)(c2cnc(Br)s2)N=C1N.CN1C(=O)[C@H](c2ccc3c(c2)OCO3)[C@@](C)(c2cnc(Br)s2)N=C1N
• InChI: InChI=1S/C20H15Cl2N3OS.C18H17N7O.2C16H15BrN4O3S.C16H20BrN3O/c1-25-18(26)20(24-19(25)23,13-5-3-2-4-6-13)17-8-7-16(27-17)12-9-14(21)11-15(22)10-12;1-18(8-16(26)24(2)17(21)22-18)15-7-14(23-25(15)3)13-5-11(9-19)4-12(6-13)10-20;2*1-16(11-6-19-14(17)25-11)12(13(22)21(2)15(18)20-16)8-3-4-9-10(5-8)24-7-23-9;1-20-14(21)16(19-15(20)18,11-6-3-2-4-7-11)12-8-5-9-13(17)10-12/h2-11H,1H3,(H2,23,24);4-7H,8H2,1-3H3,(H2,21,22);2*3-6,12H,7H2,1-2H3,(H2,18,20);5,8-11H,2-4,6-7H2,1H3,(H2,18,19)/t;18-;12-,16+;12-,16-;/m.001./s1
• InChIKey: AXESMIUREPHSCC-FBRQHSFMSA-N
• XLogP: 13.83
• TPSA: 421.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 28
• Rotatable Bonds: 11
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1960.56
LogP ≤ 5	13.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of (5S,6S)-2-amino-5-(1,3-benzodioxol-5-yl)-6-(2-bromo-1,3-thiazol-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-(1,3-benzodioxol-5-yl)-6-(2-bromo-1,3-thiazol-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-5-(3-bromophenyl)-5-cyclohexyl-3-methylimidazol-4-one;2-amino-5-[5-(3,5-dichlorophenyl)thiophen-2-yl]-3-methyl-5-phenylimidazol-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-methylpyrazol-3-yl]benzene-1,3-dicarbonitrile?

The IUPAC name of (5S,6S)-2-amino-5-(1,3-benzodioxol-5-yl)-6-(2-bromo-1,3-thiazol-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-(1,3-benzodioxol-5-yl)-6-(2-bromo-1,3-thiazol-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-5-(3-bromophenyl)-5-cyclohexyl-3-methylimidazol-4-one;2-amino-5-[5-(3,5-dichlorophenyl)thiophen-2-yl]-3-methyl-5-phenylimidazol-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-methylpyrazol-3-yl]benzene-1,3-dicarbonitrile (CID 157258680) is (5S,6S)-2-amino-5-(1,3-benzodioxol-5-yl)-6-(2-bromo-1,3-thiazol-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-(1,3-benzodioxol-5-yl)-6-(2-bromo-1,3-thiazol-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-5-(3-bromophenyl)-5-cyclohexyl-3-methylimidazol-4-one;2-amino-5-[5-(3,5-dichlorophenyl)thiophen-2-yl]-3-methyl-5-phenylimidazol-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-methylpyrazol-3-yl]benzene-1,3-dicarbonitrile.

What is the SMILES notation for (5S,6S)-2-amino-5-(1,3-benzodioxol-5-yl)-6-(2-bromo-1,3-thiazol-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-(1,3-benzodioxol-5-yl)-6-(2-bromo-1,3-thiazol-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-5-(3-bromophenyl)-5-cyclohexyl-3-methylimidazol-4-one;2-amino-5-[5-(3,5-dichlorophenyl)thiophen-2-yl]-3-methyl-5-phenylimidazol-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-methylpyrazol-3-yl]benzene-1,3-dicarbonitrile?

The canonical SMILES for (5S,6S)-2-amino-5-(1,3-benzodioxol-5-yl)-6-(2-bromo-1,3-thiazol-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-(1,3-benzodioxol-5-yl)-6-(2-bromo-1,3-thiazol-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-5-(3-bromophenyl)-5-cyclohexyl-3-methylimidazol-4-one;2-amino-5-[5-(3,5-dichlorophenyl)thiophen-2-yl]-3-methyl-5-phenylimidazol-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-methylpyrazol-3-yl]benzene-1,3-dicarbonitrile is CN1C(=O)C(c2cccc(Br)c2)(C2CCCCC2)N=C1N.CN1C(=O)C(c2ccccc2)(c2ccc(-c3cc(Cl)cc(Cl)c3)s2)N=C1N.CN1C(=O)C[C@@](C)(c2cc(-c3cc(C#N)cc(C#N)c3)nn2C)N=C1N.CN1C(=O)[C@@H](c2ccc3c(c2)OCO3)[C@@](C)(c2cnc(Br)s2)N=C1N.CN1C(=O)[C@H](c2ccc3c(c2)OCO3)[C@@](C)(c2cnc(Br)s2)N=C1N.

What is the InChIKey of (5S,6S)-2-amino-5-(1,3-benzodioxol-5-yl)-6-(2-bromo-1,3-thiazol-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-(1,3-benzodioxol-5-yl)-6-(2-bromo-1,3-thiazol-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-5-(3-bromophenyl)-5-cyclohexyl-3-methylimidazol-4-one;2-amino-5-[5-(3,5-dichlorophenyl)thiophen-2-yl]-3-methyl-5-phenylimidazol-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-methylpyrazol-3-yl]benzene-1,3-dicarbonitrile?

The InChIKey is AXESMIUREPHSCC-FBRQHSFMSA-N. The full InChI is InChI=1S/C20H15Cl2N3OS.C18H17N7O.2C16H15BrN4O3S.C16H20BrN3O/c1-25-18(26)20(24-19(25)23,13-5-3-2-4-6-13)17-8-7-16(27-17)12-9-14(21)11-15(22)10-12;1-18(8-16(26)24(2)17(21)22-18)15-7-14(23-25(15)3)13-5-11(9-19)4-12(6-13)10-20;2*1-16(11-6-19-14(17)25-11)12(13(22)21(2)15(18)20-16)8-3-4-9-10(5-8)24-7-23-9;1-20-14(21)16(19-15(20)18,11-6-3-2-4-7-11)12-8-5-9-13(17)10-12/h2-11H,1H3,(H2,23,24);4-7H,8H2,1-3H3,(H2,21,22);2*3-6,12H,7H2,1-2H3,(H2,18,20);5,8-11H,2-4,6-7H2,1H3,(H2,18,19)/t;18-;12-,16+;12-,16-;/m.001./s1.

What are the key properties of (5S,6S)-2-amino-5-(1,3-benzodioxol-5-yl)-6-(2-bromo-1,3-thiazol-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-(1,3-benzodioxol-5-yl)-6-(2-bromo-1,3-thiazol-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-5-(3-bromophenyl)-5-cyclohexyl-3-methylimidazol-4-one;2-amino-5-[5-(3,5-dichlorophenyl)thiophen-2-yl]-3-methyl-5-phenylimidazol-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-methylpyrazol-3-yl]benzene-1,3-dicarbonitrile?

(5S,6S)-2-amino-5-(1,3-benzodioxol-5-yl)-6-(2-bromo-1,3-thiazol-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-(1,3-benzodioxol-5-yl)-6-(2-bromo-1,3-thiazol-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-5-(3-bromophenyl)-5-cyclohexyl-3-methylimidazol-4-one;2-amino-5-[5-(3,5-dichlorophenyl)thiophen-2-yl]-3-methyl-5-phenylimidazol-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-methylpyrazol-3-yl]benzene-1,3-dicarbonitrile has a molecular weight of 1960.56 g/mol, XLogP of 13.83, 11 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6S)-2-amino-5-(1,3-benzodioxol-5-yl)-6-(2-bromo-1,3-thiazol-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-(1,3-benzodioxol-5-yl)-6-(2-bromo-1,3-thiazol-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one;2-amino-5-(3-bromophenyl)-5-cyclohexyl-3-methylimidazol-4-one;2-amino-5-[5-(3,5-dichlorophenyl)thiophen-2-yl]-3-methyl-5-phenylimidazol-4-one;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-methylpyrazol-3-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 157258680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).