3-[(4S,5S)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-(3-phenyl-1H-indazol-6-yl)-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-(pyridin-3-ylmethyl)imidazol-4-one;2-[4-[(4S,5R)-2-amino-4-[4-(5-fluoro-2-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile;(6S)-2-amino-6-[1-(3-iodophenyl)pyrazol-4-yl]-3,6-dimethyl-5H-pyrimidin-4-one
C103H103FIN23O5S — CID 159040521
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC3-[(4S,5S)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-(3-phenyl-1H-indazol-6-yl)-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-(pyridin-3-ylmethyl)imidazol-4-one;2-[4-[(4S,5R)-2-amino-4-[4-(5-fluoro-2-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile;(6S)-2-amino-6-[1-(3-iodophenyl)pyrazol-4-yl]-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCN1C(=O)C[C@@](C)(c2ccc3c(-c4ccccc4)n[nH]c3c2)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.CN1C(=O)[C@H](c2ccc(C(C)(C)C#N)cc2)[C@@](C)(c2cc(-c3ccc(F)cn3)cs2)N=C1N.NC1=NC(c2ccccc2)(c2ccccc2)C(=O)N1Cc1cccnc1
InChIInChI=1S/C25H24FN5OS.C23H26N4O.C21H18N4O.C19H19N5O.C15H16IN5O/c1-24(2,14-27)17-7-5-15(6-8-17)21-22(32)31(4)23(28)30-25(21,3)20-11-16(13-33-20)19-10-9-18(26)12-29-19;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;22-20-24-21(17-9-3-1-4-10-17,18-11-5-2-6-12-18)19(26)25(20)15-16-8-7-13-23-14-16;1-19(11-16(25)24(2)18(20)21-19)13-8-9-14-15(10-13)22-23-17(14)12-6-4-3-5-7-12;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/h5-13,21H,1-4H3,(H2,28,30);6-13,19H,1-5H3,(H2,25,26);1-14H,15H2,(H2,22,24);3-10H,11H2,1-2H3,(H2,20,21)(H,22,23);3-6,8-9H,7H2,1-2H3,(H2,17,19)/t21-,25+;19-,23-;;19-;15-/m01.00/s1
InChIKeyJVZMZKBBEJDRFF-OQZBJWRQSA-N
MW1921.08 g/mol
LogP15.35
Rot. Bonds14
About 3-[(4S,5S)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-(3-phenyl-1H-indazol-6-yl)-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-(pyridin-3-ylmethyl)imidazol-4-one;2-[4-[(4S,5R)-2-amino-4-[4-(5-fluoro-2-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile;(6S)-2-amino-6-[1-(3-iodophenyl)pyrazol-4-yl]-3,6-dimethyl-5H-pyrimidin-4-one
3-[(4S,5S)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-(3-phenyl-1H-indazol-6-yl)-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-(pyridin-3-ylmethyl)imidazol-4-one;2-[4-[(4S,5R)-2-amino-4-[4-(5-fluoro-2-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile;(6S)-2-amino-6-[1-(3-iodophenyl)pyrazol-4-yl]-3,6-dimethyl-5H-pyrimidin-4-one (PubChem CID 159040521) has the molecular formula C103H103FIN23O5S and a molecular weight of 1921.08 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;(6S)-2-amino-3,6-dimethyl-6-(3-phenyl-1H-indazol-6-yl)-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-(pyridin-3-ylmethyl)imidazol-4-one;2-[4-[(4S,5R)-2-amino-4-[4-(5-fluoro-2-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile;(6S)-2-amino-6-[1-(3-iodophenyl)pyrazol-4-yl]-3,6-dimethyl-5H-pyrimidin-4-one.
Molecular Properties
| Compound Name | 3-[(4S,5S)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-(3-phenyl-1H-indazol-6-yl)-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-(pyridin-3-ylmethyl)imidazol-4-one;2-[4-[(4S,5R)-2-amino-4-[4-(5-fluoro-2-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile;(6S)-2-amino-6-[1-(3-iodophenyl)pyrazol-4-yl]-3,6-dimethyl-5H-pyrimidin-4-one |
|---|---|
| PubChem CID | 159040521 |
| Molecular Formula | C103H103FIN23O5S |
| Molecular Weight | 1921.08 g/mol |
| Exact Mass | 1919.73 |
| IUPAC Name | 3-[(4S,5S)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-(3-phenyl-1H-indazol-6-yl)-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-(pyridin-3-ylmethyl)imidazol-4-one;2-[4-[(4S,5R)-2-amino-4-[4-(5-fluoro-2-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile;(6S)-2-amino-6-[1-(3-iodophenyl)pyrazol-4-yl]-3,6-dimethyl-5H-pyrimidin-4-one |
| SMILES | CN1C(=O)C[C@@](C)(c2ccc3c(-c4ccccc4)n[nH]c3c2)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.CN1C(=O)[C@H](c2ccc(C(C)(C)C#N)cc2)[C@@](C)(c2cc(-c3ccc(F)cn3)cs2)N=C1N.NC1=NC(c2ccccc2)(c2ccccc2)C(=O)N1Cc1cccnc1 |
| InChI | InChI=1S/C25H24FN5OS.C23H26N4O.C21H18N4O.C19H19N5O.C15H16IN5O/c1-24(2,14-27)17-7-5-15(6-8-17)21-22(32)31(4)23(28)30-25(21,3)20-11-16(13-33-20)19-10-9-18(26)12-29-19;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;22-20-24-21(17-9-3-1-4-10-17,18-11-5-2-6-12-18)19(26)25(20)15-16-8-7-13-23-14-16;1-19(11-16(25)24(2)18(20)21-19)13-8-9-14-15(10-13)22-23-17(14)12-6-4-3-5-7-12;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/h5-13,21H,1-4H3,(H2,28,30);6-13,19H,1-5H3,(H2,25,26);1-14H,15H2,(H2,22,24);3-10H,11H2,1-2H3,(H2,20,21)(H,22,23);3-6,8-9H,7H2,1-2H3,(H2,17,19)/t21-,25+;19-,23-;;19-;15-/m01.00/s1 |
| InChIKey | JVZMZKBBEJDRFF-OQZBJWRQSA-N |
| XLogP | 15.35 |
| TPSA | 413.31 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 23 |
| Rotatable Bonds | 14 |
| Heavy Atoms | 134 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1921.08 |
| LogP ≤ 5 | 15.35 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 23 |
Computed Properties (RDKit)
| Structural Alerts | {'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;(6S)-2-amino-3,6-dimethyl-6-(3-phenyl-1H-indazol-6-yl)-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-(pyridin-3-ylmethyl)imidazol-4-one;2-[4-[(4S,5R)-2-amino-4-[4-(5-fluoro-2-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile;(6S)-2-amino-6-[1-(3-iodophenyl)pyrazol-4-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
The IUPAC name of 3-[(4S,5S)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-(3-phenyl-1H-indazol-6-yl)-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-(pyridin-3-ylmethyl)imidazol-4-one;2-[4-[(4S,5R)-2-amino-4-[4-(5-fluoro-2-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile;(6S)-2-amino-6-[1-(3-iodophenyl)pyrazol-4-yl]-3,6-dimethyl-5H-pyrimidin-4-one (CID 159040521) is 3-[(4S,5S)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-(3-phenyl-1H-indazol-6-yl)-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-(pyridin-3-ylmethyl)imidazol-4-one;2-[4-[(4S,5R)-2-amino-4-[4-(5-fluoro-2-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile;(6S)-2-amino-6-[1-(3-iodophenyl)pyrazol-4-yl]-3,6-dimethyl-5H-pyrimidin-4-one.
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;(6S)-2-amino-3,6-dimethyl-6-(3-phenyl-1H-indazol-6-yl)-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-(pyridin-3-ylmethyl)imidazol-4-one;2-[4-[(4S,5R)-2-amino-4-[4-(5-fluoro-2-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile;(6S)-2-amino-6-[1-(3-iodophenyl)pyrazol-4-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
The canonical SMILES for 3-[(4S,5S)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-(3-phenyl-1H-indazol-6-yl)-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-(pyridin-3-ylmethyl)imidazol-4-one;2-[4-[(4S,5R)-2-amino-4-[4-(5-fluoro-2-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile;(6S)-2-amino-6-[1-(3-iodophenyl)pyrazol-4-yl]-3,6-dimethyl-5H-pyrimidin-4-one is CN1C(=O)C[C@@](C)(c2ccc3c(-c4ccccc4)n[nH]c3c2)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.CN1C(=O)[C@H](c2ccc(C(C)(C)C#N)cc2)[C@@](C)(c2cc(-c3ccc(F)cn3)cs2)N=C1N.NC1=NC(c2ccccc2)(c2ccccc2)C(=O)N1Cc1cccnc1.
What is the InChIKey of 3-[(4S,5S)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-(3-phenyl-1H-indazol-6-yl)-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-(pyridin-3-ylmethyl)imidazol-4-one;2-[4-[(4S,5R)-2-amino-4-[4-(5-fluoro-2-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile;(6S)-2-amino-6-[1-(3-iodophenyl)pyrazol-4-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
The InChIKey is JVZMZKBBEJDRFF-OQZBJWRQSA-N. The full InChI is InChI=1S/C25H24FN5OS.C23H26N4O.C21H18N4O.C19H19N5O.C15H16IN5O/c1-24(2,14-27)17-7-5-15(6-8-17)21-22(32)31(4)23(28)30-25(21,3)20-11-16(13-33-20)19-10-9-18(26)12-29-19;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;22-20-24-21(17-9-3-1-4-10-17,18-11-5-2-6-12-18)19(26)25(20)15-16-8-7-13-23-14-16;1-19(11-16(25)24(2)18(20)21-19)13-8-9-14-15(10-13)22-23-17(14)12-6-4-3-5-7-12;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/h5-13,21H,1-4H3,(H2,28,30);6-13,19H,1-5H3,(H2,25,26);1-14H,15H2,(H2,22,24);3-10H,11H2,1-2H3,(H2,20,21)(H,22,23);3-6,8-9H,7H2,1-2H3,(H2,17,19)/t21-,25+;19-,23-;;19-;15-/m01.00/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;(6S)-2-amino-3,6-dimethyl-6-(3-phenyl-1H-indazol-6-yl)-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-(pyridin-3-ylmethyl)imidazol-4-one;2-[4-[(4S,5R)-2-amino-4-[4-(5-fluoro-2-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile;(6S)-2-amino-6-[1-(3-iodophenyl)pyrazol-4-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
3-[(4S,5S)-2-amino-5-(4-tert-butylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;(6S)-2-amino-3,6-dimethyl-6-(3-phenyl-1H-indazol-6-yl)-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-(pyridin-3-ylmethyl)imidazol-4-one;2-[4-[(4S,5R)-2-amino-4-[4-(5-fluoro-2-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile;(6S)-2-amino-6-[1-(3-iodophenyl)pyrazol-4-yl]-3,6-dimethyl-5H-pyrimidin-4-one has a molecular weight of 1921.08 g/mol, XLogP of 15.35, 14 rotatable bonds, 6 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;(6S)-2-amino-3,6-dimethyl-6-(3-phenyl-1H-indazol-6-yl)-5H-pyrimidin-4-one;2-amino-5,5-diphenyl-3-(pyridin-3-ylmethyl)imidazol-4-one;2-[4-[(4S,5R)-2-amino-4-[4-(5-fluoro-2-pyridinyl)thiophen-2-yl]-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]-2-methylpropanenitrile;(6S)-2-amino-6-[1-(3-iodophenyl)pyrazol-4-yl]-3,6-dimethyl-5H-pyrimidin-4-one is sourced from PubChem (CID 159040521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159040521 — identifiers, structure, computed properties (public domain)
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