3-[5-[(4R)-2-amino-4-cyclopropyl-1-methyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-5-(4-cyclopropylphenyl)-6-[4-(3-fluoro-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[(4S,5S)-2-amino-1,4-dimethyl-5-naphthalen-1-yl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;3-[(4S,5R)-2-amino-1,4-dimethyl-5-naphthalen-1-yl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;4-fluoro-3-[3-[(4S)-4-methyl-2-methylimino-6-oxo-1,3-diazinan-4-yl]phenyl]benzonitrile

C108H98F2N20O5S2 — CID 158271046

About 3-[5-[(4R)-2-amino-4-cyclopropyl-1-methyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-5-(4-cyclopropylphenyl)-6-[4-(3-fluoro-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[(4S,5S)-2-amino-1,4-dimethyl-5-naphthalen-1-yl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;3-[(4S,5R)-2-amino-1,4-dimethyl-5-naphthalen-1-yl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;4-fluoro-3-[3-[(4S)-4-methyl-2-methylimino-6-oxo-1,3-diazinan-4-yl]phenyl]benzonitrile

3-[5-[(4R)-2-amino-4-cyclopropyl-1-methyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-5-(4-cyclopropylphenyl)-6-[4-(3-fluoro-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[(4S,5S)-2-amino-1,4-dimethyl-5-naphthalen-1-yl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;3-[(4S,5R)-2-amino-1,4-dimethyl-5-naphthalen-1-yl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;4-fluoro-3-[3-[(4S)-4-methyl-2-methylimino-6-oxo-1,3-diazinan-4-yl]phenyl]benzonitrile (PubChem CID 158271046) has the molecular formula C108H98F2N20O5S2 and a molecular weight of 1858.24 g/mol. Its IUPAC name is 3-[5-[(4R)-2-amino-4-cyclopropyl-1-methyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-5-(4-cyclopropylphenyl)-6-[4-(3-fluoro-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[(4S,5S)-2-amino-1,4-dimethyl-5-naphthalen-1-yl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;3-[(4S,5R)-2-amino-1,4-dimethyl-5-naphthalen-1-yl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;4-fluoro-3-[3-[(4S)-4-methyl-2-methylimino-6-oxo-1,3-diazinan-4-yl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[5-[(4R)-2-amino-4-cyclopropyl-1-methyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-5-(4-cyclopropylphenyl)-6-[4-(3-fluoro-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[(4S,5S)-2-amino-1,4-dimethyl-5-naphthalen-1-yl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;3-[(4S,5R)-2-amino-1,4-dimethyl-5-naphthalen-1-yl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;4-fluoro-3-[3-[(4S)-4-methyl-2-methylimino-6-oxo-1,3-diazinan-4-yl]phenyl]benzonitrile
• PubChem CID: 158271046
• Molecular Formula: C108H98F2N20O5S2
• Molecular Weight: 1858.24 g/mol
• Exact Mass: 1856.74
• IUPAC Name: 3-[5-[(4R)-2-amino-4-cyclopropyl-1-methyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-5-(4-cyclopropylphenyl)-6-[4-(3-fluoro-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[(4S,5S)-2-amino-1,4-dimethyl-5-naphthalen-1-yl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;3-[(4S,5R)-2-amino-1,4-dimethyl-5-naphthalen-1-yl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;4-fluoro-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(-c3cc(C#N)ccc3F)c2)N1.CN1C(=O)C(c2ccc(C3CC3)cc2)[C@@](C)(c2cc(-c3ncccc3F)cs2)N=C1N.CN1C(=O)C[C@](c2cc(-c3cccc(C#N)c3)cs2)(C2CC2)N=C1N.CN1C(=O)[C@@H](c2cccc3ccccc23)[C@@](C)(c2cccc(C#N)c2)N=C1N.CN1C(=O)[C@H](c2cccc3ccccc23)[C@@](C)(c2cccc(C#N)c2)N=C1N
• InChI: InChI=1S/C24H23FN4OS.2C23H20N4O.C19H17FN4O.C19H18N4OS/c1-24(19-12-17(13-31-19)21-18(25)4-3-11-27-21)20(22(30)29(2)23(26)28-24)16-9-7-15(8-10-16)14-5-6-14;2*1-23(17-10-5-7-15(13-17)14-24)20(21(28)27(2)22(25)26-23)19-12-6-9-16-8-3-4-11-18(16)19;1-19(10-17(25)23-18(22-2)24-19)14-5-3-4-13(9-14)15-8-12(11-21)6-7-16(15)20;1-23-17(24)9-19(15-5-6-15,22-18(23)21)16-8-14(11-25-16)13-4-2-3-12(7-13)10-20/h3-4,7-14,20H,5-6H2,1-2H3,(H2,26,28);2*3-13,20H,1-2H3,(H2,25,26);3-9H,10H2,1-2H3,(H2,22,23,24,25);2-4,7-8,11,15H,5-6,9H2,1H3,(H2,21,22)/t20?,24-;20-,23+;20-,23-;2*19-/m10101/s1
• InChIKey: GJALVKGOKHLOME-BSBOSCRKSA-N
• XLogP: 17.35
• TPSA: 396.30 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 13
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1858.24
LogP ≤ 5	17.35
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[5-[(4R)-2-amino-4-cyclopropyl-1-methyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-5-(4-cyclopropylphenyl)-6-[4-(3-fluoro-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[(4S,5S)-2-amino-1,4-dimethyl-5-naphthalen-1-yl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;3-[(4S,5R)-2-amino-1,4-dimethyl-5-naphthalen-1-yl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;4-fluoro-3-[3-[(4S)-4-methyl-2-methylimino-6-oxo-1,3-diazinan-4-yl]phenyl]benzonitrile (CID 158271046) is 3-[5-[(4R)-2-amino-4-cyclopropyl-1-methyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-5-(4-cyclopropylphenyl)-6-[4-(3-fluoro-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[(4S,5S)-2-amino-1,4-dimethyl-5-naphthalen-1-yl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;3-[(4S,5R)-2-amino-1,4-dimethyl-5-naphthalen-1-yl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;4-fluoro-3-[3-[(4S)-4-methyl-2-methylimino-6-oxo-1,3-diazinan-4-yl]phenyl]benzonitrile.

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

The canonical SMILES for 3-[5-[(4R)-2-amino-4-cyclopropyl-1-methyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-5-(4-cyclopropylphenyl)-6-[4-(3-fluoro-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[(4S,5S)-2-amino-1,4-dimethyl-5-naphthalen-1-yl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;3-[(4S,5R)-2-amino-1,4-dimethyl-5-naphthalen-1-yl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;4-fluoro-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(-c3cc(C#N)ccc3F)c2)N1.CN1C(=O)C(c2ccc(C3CC3)cc2)[C@@](C)(c2cc(-c3ncccc3F)cs2)N=C1N.CN1C(=O)C[C@](c2cc(-c3cccc(C#N)c3)cs2)(C2CC2)N=C1N.CN1C(=O)[C@@H](c2cccc3ccccc23)[C@@](C)(c2cccc(C#N)c2)N=C1N.CN1C(=O)[C@H](c2cccc3ccccc23)[C@@](C)(c2cccc(C#N)c2)N=C1N.

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

The InChIKey is GJALVKGOKHLOME-BSBOSCRKSA-N. The full InChI is InChI=1S/C24H23FN4OS.2C23H20N4O.C19H17FN4O.C19H18N4OS/c1-24(19-12-17(13-31-19)21-18(25)4-3-11-27-21)20(22(30)29(2)23(26)28-24)16-9-7-15(8-10-16)14-5-6-14;2*1-23(17-10-5-7-15(13-17)14-24)20(21(28)27(2)22(25)26-23)19-12-6-9-16-8-3-4-11-18(16)19;1-19(10-17(25)23-18(22-2)24-19)14-5-3-4-13(9-14)15-8-12(11-21)6-7-16(15)20;1-23-17(24)9-19(15-5-6-15,22-18(23)21)16-8-14(11-25-16)13-4-2-3-12(7-13)10-20/h3-4,7-14,20H,5-6H2,1-2H3,(H2,26,28);2*3-13,20H,1-2H3,(H2,25,26);3-9H,10H2,1-2H3,(H2,22,23,24,25);2-4,7-8,11,15H,5-6,9H2,1H3,(H2,21,22)/t20?,24-;20-,23+;20-,23-;2*19-/m10101/s1.

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

3-[5-[(4R)-2-amino-4-cyclopropyl-1-methyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-5-(4-cyclopropylphenyl)-6-[4-(3-fluoro-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[(4S,5S)-2-amino-1,4-dimethyl-5-naphthalen-1-yl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;3-[(4S,5R)-2-amino-1,4-dimethyl-5-naphthalen-1-yl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;4-fluoro-3-[3-[(4S)-4-methyl-2-methylimino-6-oxo-1,3-diazinan-4-yl]phenyl]benzonitrile has a molecular weight of 1858.24 g/mol, XLogP of 17.35, 13 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(4R)-2-amino-4-cyclopropyl-1-methyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(6S)-2-amino-5-(4-cyclopropylphenyl)-6-[4-(3-fluoro-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[(4S,5S)-2-amino-1,4-dimethyl-5-naphthalen-1-yl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;3-[(4S,5R)-2-amino-1,4-dimethyl-5-naphthalen-1-yl-6-oxo-5H-pyrimidin-4-yl]benzonitrile;4-fluoro-3-[3-[(4S)-4-methyl-2-methylimino-6-oxo-1,3-diazinan-4-yl]phenyl]benzonitrile is sourced from PubChem (CID 158271046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).