(6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(4-chloro-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5S)-2-amino-5-(3-bromophenyl)-5-cyclopropyl-3-methylimidazol-4-one;(3S,6'S)-2'-amino-6'-(4-bromothiophen-2-yl)-6-methoxy-3',6'-dimethylspiro[1,2-dihydroindene-3,5'-pyrimidine]-4'-one;2-amino-3-(2,2-diphenylethyl)-5,5-diphenylimidazol-4-one;5-[4-(2-fluoro-3-pyridinyl)thiophen-2-yl]-2,5-dimethyl-6H-1,2,4-oxadiazin-3-amine

C98H93Br2ClFN17O7S3 — CID 160978065

About (6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(4-chloro-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5S)-2-amino-5-(3-bromophenyl)-5-cyclopropyl-3-methylimidazol-4-one;(3S,6'S)-2'-amino-6'-(4-bromothiophen-2-yl)-6-methoxy-3',6'-dimethylspiro[1,2-dihydroindene-3,5'-pyrimidine]-4'-one;2-amino-3-(2,2-diphenylethyl)-5,5-diphenylimidazol-4-one;5-[4-(2-fluoro-3-pyridinyl)thiophen-2-yl]-2,5-dimethyl-6H-1,2,4-oxadiazin-3-amine

(6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(4-chloro-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5S)-2-amino-5-(3-bromophenyl)-5-cyclopropyl-3-methylimidazol-4-one;(3S,6'S)-2'-amino-6'-(4-bromothiophen-2-yl)-6-methoxy-3',6'-dimethylspiro[1,2-dihydroindene-3,5'-pyrimidine]-4'-one;2-amino-3-(2,2-diphenylethyl)-5,5-diphenylimidazol-4-one;5-[4-(2-fluoro-3-pyridinyl)thiophen-2-yl]-2,5-dimethyl-6H-1,2,4-oxadiazin-3-amine (PubChem CID 160978065) has the molecular formula C98H93Br2ClFN17O7S3 and a molecular weight of 1931.39 g/mol. Its IUPAC name is (6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(4-chloro-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5S)-2-amino-5-(3-bromophenyl)-5-cyclopropyl-3-methylimidazol-4-one;(3S,6'S)-2'-amino-6'-(4-bromothiophen-2-yl)-6-methoxy-3',6'-dimethylspiro[1,2-dihydroindene-3,5'-pyrimidine]-4'-one;2-amino-3-(2,2-diphenylethyl)-5,5-diphenylimidazol-4-one;5-[4-(2-fluoro-3-pyridinyl)thiophen-2-yl]-2,5-dimethyl-6H-1,2,4-oxadiazin-3-amine.

Molecular Properties

• Compound Name: (6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(4-chloro-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5S)-2-amino-5-(3-bromophenyl)-5-cyclopropyl-3-methylimidazol-4-one;(3S,6'S)-2'-amino-6'-(4-bromothiophen-2-yl)-6-methoxy-3',6'-dimethylspiro[1,2-dihydroindene-3,5'-pyrimidine]-4'-one;2-amino-3-(2,2-diphenylethyl)-5,5-diphenylimidazol-4-one;5-[4-(2-fluoro-3-pyridinyl)thiophen-2-yl]-2,5-dimethyl-6H-1,2,4-oxadiazin-3-amine
• PubChem CID: 160978065
• Molecular Formula: C98H93Br2ClFN17O7S3
• Molecular Weight: 1931.39 g/mol
• Exact Mass: 1927.46
• IUPAC Name: (6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(4-chloro-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5S)-2-amino-5-(3-bromophenyl)-5-cyclopropyl-3-methylimidazol-4-one;(3S,6'S)-2'-amino-6'-(4-bromothiophen-2-yl)-6-methoxy-3',6'-dimethylspiro[1,2-dihydroindene-3,5'-pyrimidine]-4'-one;2-amino-3-(2,2-diphenylethyl)-5,5-diphenylimidazol-4-one;5-[4-(2-fluoro-3-pyridinyl)thiophen-2-yl]-2,5-dimethyl-6H-1,2,4-oxadiazin-3-amine
• SMILES: CN1C(=O)C(c2ccc3occc3c2)[C@@](C)(c2cc(-c3cc(Cl)ccn3)cs2)N=C1N.CN1C(=O)[C@@](c2cccc(Br)c2)(C2CC2)N=C1N.CN1OCC(C)(c2cc(-c3cccnc3F)cs2)N=C1N.COc1ccc2c(c1)CC[C@]21C(=O)N(C)C(N)=N[C@]1(C)c1cc(Br)cs1.NC1=NC(c2ccccc2)(c2ccccc2)C(=O)N1CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C29H25N3O.C23H19ClN4O2S.C19H20BrN3O2S.C14H15FN4OS.C13H14BrN3O/c30-28-31-29(24-17-9-3-10-18-24,25-19-11-4-12-20-25)27(33)32(28)21-26(22-13-5-1-6-14-22)23-15-7-2-8-16-23;1-23(19-10-15(12-31-19)17-11-16(24)5-7-26-17)20(21(29)28(2)22(25)27-23)14-3-4-18-13(9-14)6-8-30-18;1-18(15-9-12(20)10-26-15)19(16(24)23(2)17(21)22-18)7-6-11-8-13(25-3)4-5-14(11)19;1-14(8-20-19(2)13(16)18-14)11-6-9(7-21-11)10-4-3-5-17-12(10)15;1-17-11(18)13(8-5-6-8,16-12(17)15)9-3-2-4-10(14)7-9/h1-20,26H,21H2,(H2,30,31);3-12,20H,1-2H3,(H2,25,27);4-5,8-10H,6-7H2,1-3H3,(H2,21,22);3-7H,8H2,1-2H3,(H2,16,18);2-4,7-8H,5-6H2,1H3,(H2,15,16)/t;20?,23-;18-,19-;;13-/m.11.0/s1
• InChIKey: SZDFOXLDTJBWAJ-XCBJBZFISA-N
• XLogP: 17.52
• TPSA: 333.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 23
• Rotatable Bonds: 15
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1931.39
LogP ≤ 5	17.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(4-chloro-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5S)-2-amino-5-(3-bromophenyl)-5-cyclopropyl-3-methylimidazol-4-one;(3S,6'S)-2'-amino-6'-(4-bromothiophen-2-yl)-6-methoxy-3',6'-dimethylspiro[1,2-dihydroindene-3,5'-pyrimidine]-4'-one;2-amino-3-(2,2-diphenylethyl)-5,5-diphenylimidazol-4-one;5-[4-(2-fluoro-3-pyridinyl)thiophen-2-yl]-2,5-dimethyl-6H-1,2,4-oxadiazin-3-amine?

The IUPAC name of (6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(4-chloro-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5S)-2-amino-5-(3-bromophenyl)-5-cyclopropyl-3-methylimidazol-4-one;(3S,6'S)-2'-amino-6'-(4-bromothiophen-2-yl)-6-methoxy-3',6'-dimethylspiro[1,2-dihydroindene-3,5'-pyrimidine]-4'-one;2-amino-3-(2,2-diphenylethyl)-5,5-diphenylimidazol-4-one;5-[4-(2-fluoro-3-pyridinyl)thiophen-2-yl]-2,5-dimethyl-6H-1,2,4-oxadiazin-3-amine (CID 160978065) is (6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(4-chloro-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5S)-2-amino-5-(3-bromophenyl)-5-cyclopropyl-3-methylimidazol-4-one;(3S,6'S)-2'-amino-6'-(4-bromothiophen-2-yl)-6-methoxy-3',6'-dimethylspiro[1,2-dihydroindene-3,5'-pyrimidine]-4'-one;2-amino-3-(2,2-diphenylethyl)-5,5-diphenylimidazol-4-one;5-[4-(2-fluoro-3-pyridinyl)thiophen-2-yl]-2,5-dimethyl-6H-1,2,4-oxadiazin-3-amine.

What is the SMILES notation for (6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(4-chloro-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5S)-2-amino-5-(3-bromophenyl)-5-cyclopropyl-3-methylimidazol-4-one;(3S,6'S)-2'-amino-6'-(4-bromothiophen-2-yl)-6-methoxy-3',6'-dimethylspiro[1,2-dihydroindene-3,5'-pyrimidine]-4'-one;2-amino-3-(2,2-diphenylethyl)-5,5-diphenylimidazol-4-one;5-[4-(2-fluoro-3-pyridinyl)thiophen-2-yl]-2,5-dimethyl-6H-1,2,4-oxadiazin-3-amine?

The canonical SMILES for (6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(4-chloro-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5S)-2-amino-5-(3-bromophenyl)-5-cyclopropyl-3-methylimidazol-4-one;(3S,6'S)-2'-amino-6'-(4-bromothiophen-2-yl)-6-methoxy-3',6'-dimethylspiro[1,2-dihydroindene-3,5'-pyrimidine]-4'-one;2-amino-3-(2,2-diphenylethyl)-5,5-diphenylimidazol-4-one;5-[4-(2-fluoro-3-pyridinyl)thiophen-2-yl]-2,5-dimethyl-6H-1,2,4-oxadiazin-3-amine is CN1C(=O)C(c2ccc3occc3c2)[C@@](C)(c2cc(-c3cc(Cl)ccn3)cs2)N=C1N.CN1C(=O)[C@@](c2cccc(Br)c2)(C2CC2)N=C1N.CN1OCC(C)(c2cc(-c3cccnc3F)cs2)N=C1N.COc1ccc2c(c1)CC[C@]21C(=O)N(C)C(N)=N[C@]1(C)c1cc(Br)cs1.NC1=NC(c2ccccc2)(c2ccccc2)C(=O)N1CC(c1ccccc1)c1ccccc1.

What is the InChIKey of (6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(4-chloro-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5S)-2-amino-5-(3-bromophenyl)-5-cyclopropyl-3-methylimidazol-4-one;(3S,6'S)-2'-amino-6'-(4-bromothiophen-2-yl)-6-methoxy-3',6'-dimethylspiro[1,2-dihydroindene-3,5'-pyrimidine]-4'-one;2-amino-3-(2,2-diphenylethyl)-5,5-diphenylimidazol-4-one;5-[4-(2-fluoro-3-pyridinyl)thiophen-2-yl]-2,5-dimethyl-6H-1,2,4-oxadiazin-3-amine?

The InChIKey is SZDFOXLDTJBWAJ-XCBJBZFISA-N. The full InChI is InChI=1S/C29H25N3O.C23H19ClN4O2S.C19H20BrN3O2S.C14H15FN4OS.C13H14BrN3O/c30-28-31-29(24-17-9-3-10-18-24,25-19-11-4-12-20-25)27(33)32(28)21-26(22-13-5-1-6-14-22)23-15-7-2-8-16-23;1-23(19-10-15(12-31-19)17-11-16(24)5-7-26-17)20(21(29)28(2)22(25)27-23)14-3-4-18-13(9-14)6-8-30-18;1-18(15-9-12(20)10-26-15)19(16(24)23(2)17(21)22-18)7-6-11-8-13(25-3)4-5-14(11)19;1-14(8-20-19(2)13(16)18-14)11-6-9(7-21-11)10-4-3-5-17-12(10)15;1-17-11(18)13(8-5-6-8,16-12(17)15)9-3-2-4-10(14)7-9/h1-20,26H,21H2,(H2,30,31);3-12,20H,1-2H3,(H2,25,27);4-5,8-10H,6-7H2,1-3H3,(H2,21,22);3-7H,8H2,1-2H3,(H2,16,18);2-4,7-8H,5-6H2,1H3,(H2,15,16)/t;20?,23-;18-,19-;;13-/m.11.0/s1.

What are the key properties of (6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(4-chloro-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5S)-2-amino-5-(3-bromophenyl)-5-cyclopropyl-3-methylimidazol-4-one;(3S,6'S)-2'-amino-6'-(4-bromothiophen-2-yl)-6-methoxy-3',6'-dimethylspiro[1,2-dihydroindene-3,5'-pyrimidine]-4'-one;2-amino-3-(2,2-diphenylethyl)-5,5-diphenylimidazol-4-one;5-[4-(2-fluoro-3-pyridinyl)thiophen-2-yl]-2,5-dimethyl-6H-1,2,4-oxadiazin-3-amine?

(6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(4-chloro-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5S)-2-amino-5-(3-bromophenyl)-5-cyclopropyl-3-methylimidazol-4-one;(3S,6'S)-2'-amino-6'-(4-bromothiophen-2-yl)-6-methoxy-3',6'-dimethylspiro[1,2-dihydroindene-3,5'-pyrimidine]-4'-one;2-amino-3-(2,2-diphenylethyl)-5,5-diphenylimidazol-4-one;5-[4-(2-fluoro-3-pyridinyl)thiophen-2-yl]-2,5-dimethyl-6H-1,2,4-oxadiazin-3-amine has a molecular weight of 1931.39 g/mol, XLogP of 17.52, 15 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(4-chloro-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(5S)-2-amino-5-(3-bromophenyl)-5-cyclopropyl-3-methylimidazol-4-one;(3S,6'S)-2'-amino-6'-(4-bromothiophen-2-yl)-6-methoxy-3',6'-dimethylspiro[1,2-dihydroindene-3,5'-pyrimidine]-4'-one;2-amino-3-(2,2-diphenylethyl)-5,5-diphenylimidazol-4-one;5-[4-(2-fluoro-3-pyridinyl)thiophen-2-yl]-2,5-dimethyl-6H-1,2,4-oxadiazin-3-amine is sourced from PubChem (CID 160978065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).