3-[(4S,5S)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;3-[5-[(4S)-2-amino-5-(4-cyclopropylphenyl)-1-methyl-6-oxo-4,5-dihydropyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-amino-3,5-dimethyl-5-(1-methylbenzimidazol-5-yl)imidazol-4-one;(6S)-2-amino-6-[1-(3-iodophenyl)pyrazol-4-yl]-3,6-dimethyl-5H-pyrimidin-4-one;1-[3-(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)propyl]-3-(2-methylphenyl)urea

C102H106IN23O6S — CID 158427149

About 3-[(4S,5S)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;3-[5-[(4S)-2-amino-5-(4-cyclopropylphenyl)-1-methyl-6-oxo-4,5-dihydropyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-amino-3,5-dimethyl-5-(1-methylbenzimidazol-5-yl)imidazol-4-one;(6S)-2-amino-6-[1-(3-iodophenyl)pyrazol-4-yl]-3,6-dimethyl-5H-pyrimidin-4-one;1-[3-(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)propyl]-3-(2-methylphenyl)urea

3-[(4S,5S)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;3-[5-[(4S)-2-amino-5-(4-cyclopropylphenyl)-1-methyl-6-oxo-4,5-dihydropyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-amino-3,5-dimethyl-5-(1-methylbenzimidazol-5-yl)imidazol-4-one;(6S)-2-amino-6-[1-(3-iodophenyl)pyrazol-4-yl]-3,6-dimethyl-5H-pyrimidin-4-one;1-[3-(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)propyl]-3-(2-methylphenyl)urea (PubChem CID 158427149) has the molecular formula C102H106IN23O6S and a molecular weight of 1909.10 g/mol. Its IUPAC name is 3-[(4S,5S)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;3-[5-[(4S)-2-amino-5-(4-cyclopropylphenyl)-1-methyl-6-oxo-4,5-dihydropyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-amino-3,5-dimethyl-5-(1-methylbenzimidazol-5-yl)imidazol-4-one;(6S)-2-amino-6-[1-(3-iodophenyl)pyrazol-4-yl]-3,6-dimethyl-5H-pyrimidin-4-one;1-[3-(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)propyl]-3-(2-methylphenyl)urea.

Molecular Properties

• Compound Name: 3-[(4S,5S)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;3-[5-[(4S)-2-amino-5-(4-cyclopropylphenyl)-1-methyl-6-oxo-4,5-dihydropyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-amino-3,5-dimethyl-5-(1-methylbenzimidazol-5-yl)imidazol-4-one;(6S)-2-amino-6-[1-(3-iodophenyl)pyrazol-4-yl]-3,6-dimethyl-5H-pyrimidin-4-one;1-[3-(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)propyl]-3-(2-methylphenyl)urea
• PubChem CID: 158427149
• Molecular Formula: C102H106IN23O6S
• Molecular Weight: 1909.10 g/mol
• Exact Mass: 1907.75
• IUPAC Name: 3-[(4S,5S)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;3-[5-[(4S)-2-amino-5-(4-cyclopropylphenyl)-1-methyl-6-oxo-4,5-dihydropyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-amino-3,5-dimethyl-5-(1-methylbenzimidazol-5-yl)imidazol-4-one;(6S)-2-amino-6-[1-(3-iodophenyl)pyrazol-4-yl]-3,6-dimethyl-5H-pyrimidin-4-one;1-[3-(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)propyl]-3-(2-methylphenyl)urea
• SMILES: CN1C(=O)C(C)(c2ccc3c(c2)ncn3C)N=C1N.CN1C(=O)C(c2ccc(C3CC3)cc2)[C@@H](c2cc(-c3cccc(C#N)c3)cs2)N=C1N.CN1C(=O)C[C@@](C)(c2cnn(-c3cccc(I)c3)c2)N=C1N.CN1C(=O)[C@@H](c2ccc(C(C)(C)C)cc2)[C@@](C)(c2cccc(C#N)c2)N=C1N.Cc1ccccc1NC(=O)NCCCN1C(=O)C(c2ccccc2)(c2ccccc2)N=C1N
• InChI: InChI=1S/C26H27N5O2.C25H22N4OS.C23H26N4O.C15H16IN5O.C13H15N5O/c1-19-11-8-9-16-22(19)29-25(33)28-17-10-18-31-23(32)26(30-24(31)27,20-12-4-2-5-13-20)21-14-6-3-7-15-21;1-29-24(30)22(18-9-7-17(8-10-18)16-5-6-16)23(28-25(29)27)21-12-20(14-31-21)19-4-2-3-15(11-19)13-26;1-22(2,3)17-11-9-16(10-12-17)19-20(28)27(5)21(25)26-23(19,4)18-8-6-7-15(13-18)14-24;1-15(7-13(22)20(2)14(17)19-15)10-8-18-21(9-10)12-5-3-4-11(16)6-12;1-13(11(19)18(3)12(14)16-13)8-4-5-10-9(6-8)15-7-17(10)2/h2-9,11-16H,10,17-18H2,1H3,(H2,27,30)(H2,28,29,33);2-4,7-12,14,16,22-23H,5-6H2,1H3,(H2,27,28);6-13,19H,1-5H3,(H2,25,26);3-6,8-9H,7H2,1-2H3,(H2,17,19);4-7H,1-3H3,(H2,14,16)/t;22?,23-;19-,23-;15-;/m.110./s1
• InChIKey: HBEQISDENOMQQY-LQCMNXOKSA-N
• XLogP: 14.47
• TPSA: 417.80 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 23
• Rotatable Bonds: 16
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1909.10
LogP ≤ 5	14.47
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(4S,5S)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;3-[5-[(4S)-2-amino-5-(4-cyclopropylphenyl)-1-methyl-6-oxo-4,5-dihydropyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-amino-3,5-dimethyl-5-(1-methylbenzimidazol-5-yl)imidazol-4-one;(6S)-2-amino-6-[1-(3-iodophenyl)pyrazol-4-yl]-3,6-dimethyl-5H-pyrimidin-4-one;1-[3-(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)propyl]-3-(2-methylphenyl)urea?

The IUPAC name of 3-[(4S,5S)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;3-[5-[(4S)-2-amino-5-(4-cyclopropylphenyl)-1-methyl-6-oxo-4,5-dihydropyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-amino-3,5-dimethyl-5-(1-methylbenzimidazol-5-yl)imidazol-4-one;(6S)-2-amino-6-[1-(3-iodophenyl)pyrazol-4-yl]-3,6-dimethyl-5H-pyrimidin-4-one;1-[3-(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)propyl]-3-(2-methylphenyl)urea (CID 158427149) is 3-[(4S,5S)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;3-[5-[(4S)-2-amino-5-(4-cyclopropylphenyl)-1-methyl-6-oxo-4,5-dihydropyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-amino-3,5-dimethyl-5-(1-methylbenzimidazol-5-yl)imidazol-4-one;(6S)-2-amino-6-[1-(3-iodophenyl)pyrazol-4-yl]-3,6-dimethyl-5H-pyrimidin-4-one;1-[3-(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)propyl]-3-(2-methylphenyl)urea.

What is the SMILES notation for 3-[(4S,5S)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;3-[5-[(4S)-2-amino-5-(4-cyclopropylphenyl)-1-methyl-6-oxo-4,5-dihydropyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-amino-3,5-dimethyl-5-(1-methylbenzimidazol-5-yl)imidazol-4-one;(6S)-2-amino-6-[1-(3-iodophenyl)pyrazol-4-yl]-3,6-dimethyl-5H-pyrimidin-4-one;1-[3-(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)propyl]-3-(2-methylphenyl)urea?

The canonical SMILES for 3-[(4S,5S)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;3-[5-[(4S)-2-amino-5-(4-cyclopropylphenyl)-1-methyl-6-oxo-4,5-dihydropyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-amino-3,5-dimethyl-5-(1-methylbenzimidazol-5-yl)imidazol-4-one;(6S)-2-amino-6-[1-(3-iodophenyl)pyrazol-4-yl]-3,6-dimethyl-5H-pyrimidin-4-one;1-[3-(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)propyl]-3-(2-methylphenyl)urea is CN1C(=O)C(C)(c2ccc3c(c2)ncn3C)N=C1N.CN1C(=O)C(c2ccc(C3CC3)cc2)[C@@H](c2cc(-c3cccc(C#N)c3)cs2)N=C1N.CN1C(=O)C[C@@](C)(c2cnn(-c3cccc(I)c3)c2)N=C1N.CN1C(=O)[C@@H](c2ccc(C(C)(C)C)cc2)[C@@](C)(c2cccc(C#N)c2)N=C1N.Cc1ccccc1NC(=O)NCCCN1C(=O)C(c2ccccc2)(c2ccccc2)N=C1N.

What is the InChIKey of 3-[(4S,5S)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;3-[5-[(4S)-2-amino-5-(4-cyclopropylphenyl)-1-methyl-6-oxo-4,5-dihydropyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-amino-3,5-dimethyl-5-(1-methylbenzimidazol-5-yl)imidazol-4-one;(6S)-2-amino-6-[1-(3-iodophenyl)pyrazol-4-yl]-3,6-dimethyl-5H-pyrimidin-4-one;1-[3-(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)propyl]-3-(2-methylphenyl)urea?

The InChIKey is HBEQISDENOMQQY-LQCMNXOKSA-N. The full InChI is InChI=1S/C26H27N5O2.C25H22N4OS.C23H26N4O.C15H16IN5O.C13H15N5O/c1-19-11-8-9-16-22(19)29-25(33)28-17-10-18-31-23(32)26(30-24(31)27,20-12-4-2-5-13-20)21-14-6-3-7-15-21;1-29-24(30)22(18-9-7-17(8-10-18)16-5-6-16)23(28-25(29)27)21-12-20(14-31-21)19-4-2-3-15(11-19)13-26;1-22(2,3)17-11-9-16(10-12-17)19-20(28)27(5)21(25)26-23(19,4)18-8-6-7-15(13-18)14-24;1-15(7-13(22)20(2)14(17)19-15)10-8-18-21(9-10)12-5-3-4-11(16)6-12;1-13(11(19)18(3)12(14)16-13)8-4-5-10-9(6-8)15-7-17(10)2/h2-9,11-16H,10,17-18H2,1H3,(H2,27,30)(H2,28,29,33);2-4,7-12,14,16,22-23H,5-6H2,1H3,(H2,27,28);6-13,19H,1-5H3,(H2,25,26);3-6,8-9H,7H2,1-2H3,(H2,17,19);4-7H,1-3H3,(H2,14,16)/t;22?,23-;19-,23-;15-;/m.110./s1.

What are the key properties of 3-[(4S,5S)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;3-[5-[(4S)-2-amino-5-(4-cyclopropylphenyl)-1-methyl-6-oxo-4,5-dihydropyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-amino-3,5-dimethyl-5-(1-methylbenzimidazol-5-yl)imidazol-4-one;(6S)-2-amino-6-[1-(3-iodophenyl)pyrazol-4-yl]-3,6-dimethyl-5H-pyrimidin-4-one;1-[3-(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)propyl]-3-(2-methylphenyl)urea?

3-[(4S,5S)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;3-[5-[(4S)-2-amino-5-(4-cyclopropylphenyl)-1-methyl-6-oxo-4,5-dihydropyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-amino-3,5-dimethyl-5-(1-methylbenzimidazol-5-yl)imidazol-4-one;(6S)-2-amino-6-[1-(3-iodophenyl)pyrazol-4-yl]-3,6-dimethyl-5H-pyrimidin-4-one;1-[3-(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)propyl]-3-(2-methylphenyl)urea has a molecular weight of 1909.10 g/mol, XLogP of 14.47, 16 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4S,5S)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;3-[5-[(4S)-2-amino-5-(4-cyclopropylphenyl)-1-methyl-6-oxo-4,5-dihydropyrimidin-4-yl]thiophen-3-yl]benzonitrile;2-amino-3,5-dimethyl-5-(1-methylbenzimidazol-5-yl)imidazol-4-one;(6S)-2-amino-6-[1-(3-iodophenyl)pyrazol-4-yl]-3,6-dimethyl-5H-pyrimidin-4-one;1-[3-(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)propyl]-3-(2-methylphenyl)urea is sourced from PubChem (CID 158427149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).