5-[3-[(4S,5S)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-2-fluorobenzonitrile;5-[3-[(4S,5R)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-2-fluorobenzonitrile;(6S)-2-amino-3,6-dimethyl-6-(1-methyl-3-thiophen-2-ylindol-5-yl)-5H-pyrimidin-4-one;methyl 4-[[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]piperidin-1-yl]methyl]benzoate;3-[3-[(4S)-4-methyl-2-methylimino-6-oxo-1,3-diazinan-4-yl]phenyl]benzonitrile

C114H116F2N20O7S — CID 157073298

About 5-[3-[(4S,5S)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-2-fluorobenzonitrile;5-[3-[(4S,5R)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-2-fluorobenzonitrile;(6S)-2-amino-3,6-dimethyl-6-(1-methyl-3-thiophen-2-ylindol-5-yl)-5H-pyrimidin-4-one;methyl 4-[[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]piperidin-1-yl]methyl]benzoate;3-[3-[(4S)-4-methyl-2-methylimino-6-oxo-1,3-diazinan-4-yl]phenyl]benzonitrile

5-[3-[(4S,5S)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-2-fluorobenzonitrile;5-[3-[(4S,5R)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-2-fluorobenzonitrile;(6S)-2-amino-3,6-dimethyl-6-(1-methyl-3-thiophen-2-ylindol-5-yl)-5H-pyrimidin-4-one;methyl 4-[[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]piperidin-1-yl]methyl]benzoate;3-[3-[(4S)-4-methyl-2-methylimino-6-oxo-1,3-diazinan-4-yl]phenyl]benzonitrile (PubChem CID 157073298) has the molecular formula C114H116F2N20O7S and a molecular weight of 1948.38 g/mol. Its IUPAC name is 5-[3-[(4S,5S)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-2-fluorobenzonitrile;5-[3-[(4S,5R)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-2-fluorobenzonitrile;(6S)-2-amino-3,6-dimethyl-6-(1-methyl-3-thiophen-2-ylindol-5-yl)-5H-pyrimidin-4-one;methyl 4-[[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]piperidin-1-yl]methyl]benzoate;3-[3-[(4S)-4-methyl-2-methylimino-6-oxo-1,3-diazinan-4-yl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 5-[3-[(4S,5S)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-2-fluorobenzonitrile;5-[3-[(4S,5R)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-2-fluorobenzonitrile;(6S)-2-amino-3,6-dimethyl-6-(1-methyl-3-thiophen-2-ylindol-5-yl)-5H-pyrimidin-4-one;methyl 4-[[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]piperidin-1-yl]methyl]benzoate;3-[3-[(4S)-4-methyl-2-methylimino-6-oxo-1,3-diazinan-4-yl]phenyl]benzonitrile
• PubChem CID: 157073298
• Molecular Formula: C114H116F2N20O7S
• Molecular Weight: 1948.38 g/mol
• Exact Mass: 1946.90
• IUPAC Name: 5-[3-[(4S,5S)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-2-fluorobenzonitrile;5-[3-[(4S,5R)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-2-fluorobenzonitrile;(6S)-2-amino-3,6-dimethyl-6-(1-methyl-3-thiophen-2-ylindol-5-yl)-5H-pyrimidin-4-one;methyl 4-[[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]piperidin-1-yl]methyl]benzoate;3-[3-[(4S)-4-methyl-2-methylimino-6-oxo-1,3-diazinan-4-yl]phenyl]benzonitrile
• SMILES: C/N=C1\NC(=O)C[C@@](C)(c2cccc(-c3cccc(C#N)c3)c2)N1.CN1C(=O)C[C@@](C)(c2ccc3c(c2)c(-c2cccs2)cn3C)N=C1N.CN1C(=O)[C@@H](c2ccc(C3CC3)cc2)[C@@](C)(c2cccc(-c3ccc(F)c(C#N)c3)c2)N=C1N.CN1C(=O)[C@H](c2ccc(C3CC3)cc2)[C@@](C)(c2cccc(-c3ccc(F)c(C#N)c3)c2)N=C1N.COC(=O)c1ccc(CN2CCCC([C@]3(C)CC(=O)N(C)C(N)=N3)C2)cc1
• InChI: InChI=1S/2C28H25FN4O.C20H28N4O3.C19H20N4OS.C19H18N4O/c2*1-28(23-5-3-4-20(15-23)21-12-13-24(29)22(14-21)16-30)25(26(34)33(2)27(31)32-28)19-10-8-18(9-11-19)17-6-7-17;1-20(11-17(25)23(2)19(21)22-20)16-5-4-10-24(13-16)12-14-6-8-15(9-7-14)18(26)27-3;1-19(10-17(24)23(3)18(20)21-19)12-6-7-15-13(9-12)14(11-22(15)2)16-5-4-8-25-16;1-19(11-17(24)22-18(21-2)23-19)16-8-4-7-15(10-16)14-6-3-5-13(9-14)12-20/h2*3-5,8-15,17,25H,6-7H2,1-2H3,(H2,31,32);6-9,16H,4-5,10-13H2,1-3H3,(H2,21,22);4-9,11H,10H2,1-3H3,(H2,20,21);3-10H,11H2,1-2H3,(H2,21,22,23,24)/t25-,28+;25-,28-;16?,20-;2*19-/m01000/s1
• InChIKey: ACRHZHBJYGKXQI-VUPFEVFZSA-N
• XLogP: 17.51
• TPSA: 394.09 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 16
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1948.38
LogP ≤ 5	17.51
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(4S,5S)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-2-fluorobenzonitrile;5-[3-[(4S,5R)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-2-fluorobenzonitrile;(6S)-2-amino-3,6-dimethyl-6-(1-methyl-3-thiophen-2-ylindol-5-yl)-5H-pyrimidin-4-one;methyl 4-[[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]piperidin-1-yl]methyl]benzoate;3-[3-[(4S)-4-methyl-2-methylimino-6-oxo-1,3-diazinan-4-yl]phenyl]benzonitrile?

The IUPAC name of 5-[3-[(4S,5S)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-2-fluorobenzonitrile;5-[3-[(4S,5R)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-2-fluorobenzonitrile;(6S)-2-amino-3,6-dimethyl-6-(1-methyl-3-thiophen-2-ylindol-5-yl)-5H-pyrimidin-4-one;methyl 4-[[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]piperidin-1-yl]methyl]benzoate;3-[3-[(4S)-4-methyl-2-methylimino-6-oxo-1,3-diazinan-4-yl]phenyl]benzonitrile (CID 157073298) is 5-[3-[(4S,5S)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-2-fluorobenzonitrile;5-[3-[(4S,5R)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-2-fluorobenzonitrile;(6S)-2-amino-3,6-dimethyl-6-(1-methyl-3-thiophen-2-ylindol-5-yl)-5H-pyrimidin-4-one;methyl 4-[[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]piperidin-1-yl]methyl]benzoate;3-[3-[(4S)-4-methyl-2-methylimino-6-oxo-1,3-diazinan-4-yl]phenyl]benzonitrile.

What is the SMILES notation for 5-[3-[(4S,5S)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-2-fluorobenzonitrile;5-[3-[(4S,5R)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-2-fluorobenzonitrile;(6S)-2-amino-3,6-dimethyl-6-(1-methyl-3-thiophen-2-ylindol-5-yl)-5H-pyrimidin-4-one;methyl 4-[[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]piperidin-1-yl]methyl]benzoate;3-[3-[(4S)-4-methyl-2-methylimino-6-oxo-1,3-diazinan-4-yl]phenyl]benzonitrile?

The canonical SMILES for 5-[3-[(4S,5S)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-2-fluorobenzonitrile;5-[3-[(4S,5R)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-2-fluorobenzonitrile;(6S)-2-amino-3,6-dimethyl-6-(1-methyl-3-thiophen-2-ylindol-5-yl)-5H-pyrimidin-4-one;methyl 4-[[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]piperidin-1-yl]methyl]benzoate;3-[3-[(4S)-4-methyl-2-methylimino-6-oxo-1,3-diazinan-4-yl]phenyl]benzonitrile is C/N=C1\NC(=O)C[C@@](C)(c2cccc(-c3cccc(C#N)c3)c2)N1.CN1C(=O)C[C@@](C)(c2ccc3c(c2)c(-c2cccs2)cn3C)N=C1N.CN1C(=O)[C@@H](c2ccc(C3CC3)cc2)[C@@](C)(c2cccc(-c3ccc(F)c(C#N)c3)c2)N=C1N.CN1C(=O)[C@H](c2ccc(C3CC3)cc2)[C@@](C)(c2cccc(-c3ccc(F)c(C#N)c3)c2)N=C1N.COC(=O)c1ccc(CN2CCCC([C@]3(C)CC(=O)N(C)C(N)=N3)C2)cc1.

What is the InChIKey of 5-[3-[(4S,5S)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-2-fluorobenzonitrile;5-[3-[(4S,5R)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-2-fluorobenzonitrile;(6S)-2-amino-3,6-dimethyl-6-(1-methyl-3-thiophen-2-ylindol-5-yl)-5H-pyrimidin-4-one;methyl 4-[[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]piperidin-1-yl]methyl]benzoate;3-[3-[(4S)-4-methyl-2-methylimino-6-oxo-1,3-diazinan-4-yl]phenyl]benzonitrile?

The InChIKey is ACRHZHBJYGKXQI-VUPFEVFZSA-N. The full InChI is InChI=1S/2C28H25FN4O.C20H28N4O3.C19H20N4OS.C19H18N4O/c2*1-28(23-5-3-4-20(15-23)21-12-13-24(29)22(14-21)16-30)25(26(34)33(2)27(31)32-28)19-10-8-18(9-11-19)17-6-7-17;1-20(11-17(25)23(2)19(21)22-20)16-5-4-10-24(13-16)12-14-6-8-15(9-7-14)18(26)27-3;1-19(10-17(24)23(3)18(20)21-19)12-6-7-15-13(9-12)14(11-22(15)2)16-5-4-8-25-16;1-19(11-17(24)22-18(21-2)23-19)16-8-4-7-15(10-16)14-6-3-5-13(9-14)12-20/h2*3-5,8-15,17,25H,6-7H2,1-2H3,(H2,31,32);6-9,16H,4-5,10-13H2,1-3H3,(H2,21,22);4-9,11H,10H2,1-3H3,(H2,20,21);3-10H,11H2,1-2H3,(H2,21,22,23,24)/t25-,28+;25-,28-;16?,20-;2*19-/m01000/s1.

What are the key properties of 5-[3-[(4S,5S)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-2-fluorobenzonitrile;5-[3-[(4S,5R)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-2-fluorobenzonitrile;(6S)-2-amino-3,6-dimethyl-6-(1-methyl-3-thiophen-2-ylindol-5-yl)-5H-pyrimidin-4-one;methyl 4-[[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]piperidin-1-yl]methyl]benzoate;3-[3-[(4S)-4-methyl-2-methylimino-6-oxo-1,3-diazinan-4-yl]phenyl]benzonitrile?

5-[3-[(4S,5S)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-2-fluorobenzonitrile;5-[3-[(4S,5R)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-2-fluorobenzonitrile;(6S)-2-amino-3,6-dimethyl-6-(1-methyl-3-thiophen-2-ylindol-5-yl)-5H-pyrimidin-4-one;methyl 4-[[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]piperidin-1-yl]methyl]benzoate;3-[3-[(4S)-4-methyl-2-methylimino-6-oxo-1,3-diazinan-4-yl]phenyl]benzonitrile has a molecular weight of 1948.38 g/mol, XLogP of 17.51, 16 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[(4S,5S)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-2-fluorobenzonitrile;5-[3-[(4S,5R)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-2-fluorobenzonitrile;(6S)-2-amino-3,6-dimethyl-6-(1-methyl-3-thiophen-2-ylindol-5-yl)-5H-pyrimidin-4-one;methyl 4-[[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]piperidin-1-yl]methyl]benzoate;3-[3-[(4S)-4-methyl-2-methylimino-6-oxo-1,3-diazinan-4-yl]phenyl]benzonitrile is sourced from PubChem (CID 157073298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).