3-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-4-fluorobenzonitrile;5-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-2-fluorobenzonitrile;(6S)-2-amino-3,6-dimethyl-6-(4-thiophen-3-ylthiophen-2-yl)-5H-pyrimidin-4-one;(3S)-2'-amino-3'-methyl-5-pyridin-3-ylspiro[1,2-dihydroindene-3,6'-5H-pyrimidine]-4'-one

C70H67F2N15O4S2 — CID 160793246

About 3-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-4-fluorobenzonitrile;5-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-2-fluorobenzonitrile;(6S)-2-amino-3,6-dimethyl-6-(4-thiophen-3-ylthiophen-2-yl)-5H-pyrimidin-4-one;(3S)-2'-amino-3'-methyl-5-pyridin-3-ylspiro[1,2-dihydroindene-3,6'-5H-pyrimidine]-4'-one

3-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-4-fluorobenzonitrile;5-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-2-fluorobenzonitrile;(6S)-2-amino-3,6-dimethyl-6-(4-thiophen-3-ylthiophen-2-yl)-5H-pyrimidin-4-one;(3S)-2'-amino-3'-methyl-5-pyridin-3-ylspiro[1,2-dihydroindene-3,6'-5H-pyrimidine]-4'-one (PubChem CID 160793246) has the molecular formula C70H67F2N15O4S2 and a molecular weight of 1284.54 g/mol. Its IUPAC name is 3-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-4-fluorobenzonitrile;5-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-2-fluorobenzonitrile;(6S)-2-amino-3,6-dimethyl-6-(4-thiophen-3-ylthiophen-2-yl)-5H-pyrimidin-4-one;(3S)-2'-amino-3'-methyl-5-pyridin-3-ylspiro[1,2-dihydroindene-3,6'-5H-pyrimidine]-4'-one.

Molecular Properties

• Compound Name: 3-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-4-fluorobenzonitrile;5-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-2-fluorobenzonitrile;(6S)-2-amino-3,6-dimethyl-6-(4-thiophen-3-ylthiophen-2-yl)-5H-pyrimidin-4-one;(3S)-2'-amino-3'-methyl-5-pyridin-3-ylspiro[1,2-dihydroindene-3,6'-5H-pyrimidine]-4'-one
• PubChem CID: 160793246
• Molecular Formula: C70H67F2N15O4S2
• Molecular Weight: 1284.54 g/mol
• Exact Mass: 1283.49
• IUPAC Name: 3-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-4-fluorobenzonitrile;5-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-2-fluorobenzonitrile;(6S)-2-amino-3,6-dimethyl-6-(4-thiophen-3-ylthiophen-2-yl)-5H-pyrimidin-4-one;(3S)-2'-amino-3'-methyl-5-pyridin-3-ylspiro[1,2-dihydroindene-3,6'-5H-pyrimidine]-4'-one
• SMILES: CN1C(=O)C[C@@](C)(c2cc(-c3ccsc3)cs2)N=C1N.CN1C(=O)C[C@@](C)(c2cccc(-c3cc(C#N)ccc3F)c2)N=C1N.CN1C(=O)C[C@@](C)(c2cccc(-c3ccc(F)c(C#N)c3)c2)N=C1N.CN1C(=O)C[C@]2(CCc3ccc(-c4cccnc4)cc32)N=C1N
• InChI: InChI=1S/2C19H17FN4O.C18H18N4O.C14H15N3OS2/c1-19(10-17(25)24(2)18(22)23-19)14-5-3-4-13(9-14)15-8-12(11-21)6-7-16(15)20;1-19(10-17(25)24(2)18(22)23-19)15-5-3-4-12(9-15)13-6-7-16(20)14(8-13)11-21;1-22-16(23)10-18(21-17(22)19)7-6-12-4-5-13(9-15(12)18)14-3-2-8-20-11-14;1-14(6-12(18)17(2)13(15)16-14)11-5-10(8-20-11)9-3-4-19-7-9/h2*3-9H,10H2,1-2H3,(H2,22,23);2-5,8-9,11H,6-7,10H2,1H3,(H2,19,21);3-5,7-8H,6H2,1-2H3,(H2,15,16)/t2*19-;18-;14-/m0000/s1
• InChIKey: SCCGOMKJOBKARC-PZUGLFTDSA-N
• XLogP: 10.45
• TPSA: 295.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 7
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1284.54
LogP ≤ 5	10.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-4-fluorobenzonitrile;5-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-2-fluorobenzonitrile;(6S)-2-amino-3,6-dimethyl-6-(4-thiophen-3-ylthiophen-2-yl)-5H-pyrimidin-4-one;(3S)-2'-amino-3'-methyl-5-pyridin-3-ylspiro[1,2-dihydroindene-3,6'-5H-pyrimidine]-4'-one?

The IUPAC name of 3-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-4-fluorobenzonitrile;5-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-2-fluorobenzonitrile;(6S)-2-amino-3,6-dimethyl-6-(4-thiophen-3-ylthiophen-2-yl)-5H-pyrimidin-4-one;(3S)-2'-amino-3'-methyl-5-pyridin-3-ylspiro[1,2-dihydroindene-3,6'-5H-pyrimidine]-4'-one (CID 160793246) is 3-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-4-fluorobenzonitrile;5-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-2-fluorobenzonitrile;(6S)-2-amino-3,6-dimethyl-6-(4-thiophen-3-ylthiophen-2-yl)-5H-pyrimidin-4-one;(3S)-2'-amino-3'-methyl-5-pyridin-3-ylspiro[1,2-dihydroindene-3,6'-5H-pyrimidine]-4'-one.

What is the SMILES notation for 3-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-4-fluorobenzonitrile;5-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-2-fluorobenzonitrile;(6S)-2-amino-3,6-dimethyl-6-(4-thiophen-3-ylthiophen-2-yl)-5H-pyrimidin-4-one;(3S)-2'-amino-3'-methyl-5-pyridin-3-ylspiro[1,2-dihydroindene-3,6'-5H-pyrimidine]-4'-one?

The canonical SMILES for 3-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-4-fluorobenzonitrile;5-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-2-fluorobenzonitrile;(6S)-2-amino-3,6-dimethyl-6-(4-thiophen-3-ylthiophen-2-yl)-5H-pyrimidin-4-one;(3S)-2'-amino-3'-methyl-5-pyridin-3-ylspiro[1,2-dihydroindene-3,6'-5H-pyrimidine]-4'-one is CN1C(=O)C[C@@](C)(c2cc(-c3ccsc3)cs2)N=C1N.CN1C(=O)C[C@@](C)(c2cccc(-c3cc(C#N)ccc3F)c2)N=C1N.CN1C(=O)C[C@@](C)(c2cccc(-c3ccc(F)c(C#N)c3)c2)N=C1N.CN1C(=O)C[C@]2(CCc3ccc(-c4cccnc4)cc32)N=C1N.

What is the InChIKey of 3-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-4-fluorobenzonitrile;5-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-2-fluorobenzonitrile;(6S)-2-amino-3,6-dimethyl-6-(4-thiophen-3-ylthiophen-2-yl)-5H-pyrimidin-4-one;(3S)-2'-amino-3'-methyl-5-pyridin-3-ylspiro[1,2-dihydroindene-3,6'-5H-pyrimidine]-4'-one?

The InChIKey is SCCGOMKJOBKARC-PZUGLFTDSA-N. The full InChI is InChI=1S/2C19H17FN4O.C18H18N4O.C14H15N3OS2/c1-19(10-17(25)24(2)18(22)23-19)14-5-3-4-13(9-14)15-8-12(11-21)6-7-16(15)20;1-19(10-17(25)24(2)18(22)23-19)15-5-3-4-12(9-15)13-6-7-16(20)14(8-13)11-21;1-22-16(23)10-18(21-17(22)19)7-6-12-4-5-13(9-15(12)18)14-3-2-8-20-11-14;1-14(6-12(18)17(2)13(15)16-14)11-5-10(8-20-11)9-3-4-19-7-9/h2*3-9H,10H2,1-2H3,(H2,22,23);2-5,8-9,11H,6-7,10H2,1H3,(H2,19,21);3-5,7-8H,6H2,1-2H3,(H2,15,16)/t2*19-;18-;14-/m0000/s1.

What are the key properties of 3-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-4-fluorobenzonitrile;5-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-2-fluorobenzonitrile;(6S)-2-amino-3,6-dimethyl-6-(4-thiophen-3-ylthiophen-2-yl)-5H-pyrimidin-4-one;(3S)-2'-amino-3'-methyl-5-pyridin-3-ylspiro[1,2-dihydroindene-3,6'-5H-pyrimidine]-4'-one?

3-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-4-fluorobenzonitrile;5-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-2-fluorobenzonitrile;(6S)-2-amino-3,6-dimethyl-6-(4-thiophen-3-ylthiophen-2-yl)-5H-pyrimidin-4-one;(3S)-2'-amino-3'-methyl-5-pyridin-3-ylspiro[1,2-dihydroindene-3,6'-5H-pyrimidine]-4'-one has a molecular weight of 1284.54 g/mol, XLogP of 10.45, 7 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-4-fluorobenzonitrile;5-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]-2-fluorobenzonitrile;(6S)-2-amino-3,6-dimethyl-6-(4-thiophen-3-ylthiophen-2-yl)-5H-pyrimidin-4-one;(3S)-2'-amino-3'-methyl-5-pyridin-3-ylspiro[1,2-dihydroindene-3,6'-5H-pyrimidine]-4'-one is sourced from PubChem (CID 160793246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).