(6S)-2-amino-6-(2-bromo-4-pyridinyl)-3,6-dimethyl-5H-pyrimidin-4-one;(5S,6S)-2-amino-5-(4-cyclopropylphenyl)-6-[4-(5-fluoro-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;5-[(4S,5S)-2-amino-5-[3-fluoro-4-(trifluoromethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile;5-[(4S,5R)-2-amino-5-[3-fluoro-4-(trifluoromethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile;3-[5-[(4S)-3-[4-(1-cyanocyclobutyl)phenyl]-6-imino-1,4-dimethyl-2-oxopiperidin-4-yl]thiophen-2-yl]benzonitrile

C100H90BrF9N20O5S4 — CID 159748459

About (6S)-2-amino-6-(2-bromo-4-pyridinyl)-3,6-dimethyl-5H-pyrimidin-4-one;(5S,6S)-2-amino-5-(4-cyclopropylphenyl)-6-[4-(5-fluoro-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;5-[(4S,5S)-2-amino-5-[3-fluoro-4-(trifluoromethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile;5-[(4S,5R)-2-amino-5-[3-fluoro-4-(trifluoromethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile;3-[5-[(4S)-3-[4-(1-cyanocyclobutyl)phenyl]-6-imino-1,4-dimethyl-2-oxopiperidin-4-yl]thiophen-2-yl]benzonitrile

(6S)-2-amino-6-(2-bromo-4-pyridinyl)-3,6-dimethyl-5H-pyrimidin-4-one;(5S,6S)-2-amino-5-(4-cyclopropylphenyl)-6-[4-(5-fluoro-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;5-[(4S,5S)-2-amino-5-[3-fluoro-4-(trifluoromethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile;5-[(4S,5R)-2-amino-5-[3-fluoro-4-(trifluoromethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile;3-[5-[(4S)-3-[4-(1-cyanocyclobutyl)phenyl]-6-imino-1,4-dimethyl-2-oxopiperidin-4-yl]thiophen-2-yl]benzonitrile (PubChem CID 159748459) has the molecular formula C100H90BrF9N20O5S4 and a molecular weight of 2031.11 g/mol. Its IUPAC name is (6S)-2-amino-6-(2-bromo-4-pyridinyl)-3,6-dimethyl-5H-pyrimidin-4-one;(5S,6S)-2-amino-5-(4-cyclopropylphenyl)-6-[4-(5-fluoro-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;5-[(4S,5S)-2-amino-5-[3-fluoro-4-(trifluoromethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile;5-[(4S,5R)-2-amino-5-[3-fluoro-4-(trifluoromethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile;3-[5-[(4S)-3-[4-(1-cyanocyclobutyl)phenyl]-6-imino-1,4-dimethyl-2-oxopiperidin-4-yl]thiophen-2-yl]benzonitrile.

Molecular Properties

• Compound Name: (6S)-2-amino-6-(2-bromo-4-pyridinyl)-3,6-dimethyl-5H-pyrimidin-4-one;(5S,6S)-2-amino-5-(4-cyclopropylphenyl)-6-[4-(5-fluoro-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;5-[(4S,5S)-2-amino-5-[3-fluoro-4-(trifluoromethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile;5-[(4S,5R)-2-amino-5-[3-fluoro-4-(trifluoromethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile;3-[5-[(4S)-3-[4-(1-cyanocyclobutyl)phenyl]-6-imino-1,4-dimethyl-2-oxopiperidin-4-yl]thiophen-2-yl]benzonitrile
• PubChem CID: 159748459
• Molecular Formula: C100H90BrF9N20O5S4
• Molecular Weight: 2031.11 g/mol
• Exact Mass: 2028.53
• IUPAC Name: (6S)-2-amino-6-(2-bromo-4-pyridinyl)-3,6-dimethyl-5H-pyrimidin-4-one;(5S,6S)-2-amino-5-(4-cyclopropylphenyl)-6-[4-(5-fluoro-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;5-[(4S,5S)-2-amino-5-[3-fluoro-4-(trifluoromethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile;5-[(4S,5R)-2-amino-5-[3-fluoro-4-(trifluoromethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile;3-[5-[(4S)-3-[4-(1-cyanocyclobutyl)phenyl]-6-imino-1,4-dimethyl-2-oxopiperidin-4-yl]thiophen-2-yl]benzonitrile
• SMILES: CN1C(=O)C[C@@](C)(c2ccnc(Br)c2)N=C1N.CN1C(=O)[C@@H](c2ccc(C(F)(F)F)c(F)c2)[C@@](C)(c2ccc(C#N)s2)N=C1N.CN1C(=O)[C@@H](c2ccc(C3CC3)cc2)[C@@](C)(c2cc(-c3ccc(F)cn3)cs2)N=C1N.CN1C(=O)[C@H](c2ccc(C(F)(F)F)c(F)c2)[C@@](C)(c2ccc(C#N)s2)N=C1N.[H]/N=C1/C[C@](C)(c2ccc(-c3cccc(C#N)c3)s2)C(c2ccc(C3(C#N)CCC3)cc2)C(=O)N1C
• InChI: InChI=1S/C29H26N4OS.C24H23FN4OS.2C18H14F4N4OS.C11H13BrN4O/c1-28(24-12-11-23(35-24)21-6-3-5-19(15-21)17-30)16-25(32)33(2)27(34)26(28)20-7-9-22(10-8-20)29(18-31)13-4-14-29;1-24(20-11-17(13-31-20)19-10-9-18(25)12-27-19)21(22(30)29(2)23(26)28-24)16-7-5-15(6-8-16)14-3-4-14;2*1-17(13-6-4-10(8-23)28-13)14(15(27)26(2)16(24)25-17)9-3-5-11(12(19)7-9)18(20,21)22;1-11(7-3-4-14-8(12)5-7)6-9(17)16(2)10(13)15-11/h3,5-12,15,26,32H,4,13-14,16H2,1-2H3;5-14,21H,3-4H2,1-2H3,(H2,26,28);2*3-7,14H,1-2H3,(H2,24,25);3-5H,6H2,1-2H3,(H2,13,15)/b32-25-;;;;/t26?,28-;21-,24-;14-,17+;14-,17-;11-/m11010/s1
• InChIKey: NDISQMNWCARNHW-UJRNOXNTSA-N
• XLogP: 19.09
• TPSA: 399.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 13
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2031.11
LogP ≤ 5	19.09
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-6-(2-bromo-4-pyridinyl)-3,6-dimethyl-5H-pyrimidin-4-one;(5S,6S)-2-amino-5-(4-cyclopropylphenyl)-6-[4-(5-fluoro-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;5-[(4S,5S)-2-amino-5-[3-fluoro-4-(trifluoromethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile;5-[(4S,5R)-2-amino-5-[3-fluoro-4-(trifluoromethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile;3-[5-[(4S)-3-[4-(1-cyanocyclobutyl)phenyl]-6-imino-1,4-dimethyl-2-oxopiperidin-4-yl]thiophen-2-yl]benzonitrile?

The IUPAC name of (6S)-2-amino-6-(2-bromo-4-pyridinyl)-3,6-dimethyl-5H-pyrimidin-4-one;(5S,6S)-2-amino-5-(4-cyclopropylphenyl)-6-[4-(5-fluoro-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;5-[(4S,5S)-2-amino-5-[3-fluoro-4-(trifluoromethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile;5-[(4S,5R)-2-amino-5-[3-fluoro-4-(trifluoromethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile;3-[5-[(4S)-3-[4-(1-cyanocyclobutyl)phenyl]-6-imino-1,4-dimethyl-2-oxopiperidin-4-yl]thiophen-2-yl]benzonitrile (CID 159748459) is (6S)-2-amino-6-(2-bromo-4-pyridinyl)-3,6-dimethyl-5H-pyrimidin-4-one;(5S,6S)-2-amino-5-(4-cyclopropylphenyl)-6-[4-(5-fluoro-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;5-[(4S,5S)-2-amino-5-[3-fluoro-4-(trifluoromethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile;5-[(4S,5R)-2-amino-5-[3-fluoro-4-(trifluoromethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile;3-[5-[(4S)-3-[4-(1-cyanocyclobutyl)phenyl]-6-imino-1,4-dimethyl-2-oxopiperidin-4-yl]thiophen-2-yl]benzonitrile.

What is the SMILES notation for (6S)-2-amino-6-(2-bromo-4-pyridinyl)-3,6-dimethyl-5H-pyrimidin-4-one;(5S,6S)-2-amino-5-(4-cyclopropylphenyl)-6-[4-(5-fluoro-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;5-[(4S,5S)-2-amino-5-[3-fluoro-4-(trifluoromethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile;5-[(4S,5R)-2-amino-5-[3-fluoro-4-(trifluoromethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile;3-[5-[(4S)-3-[4-(1-cyanocyclobutyl)phenyl]-6-imino-1,4-dimethyl-2-oxopiperidin-4-yl]thiophen-2-yl]benzonitrile?

The canonical SMILES for (6S)-2-amino-6-(2-bromo-4-pyridinyl)-3,6-dimethyl-5H-pyrimidin-4-one;(5S,6S)-2-amino-5-(4-cyclopropylphenyl)-6-[4-(5-fluoro-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;5-[(4S,5S)-2-amino-5-[3-fluoro-4-(trifluoromethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile;5-[(4S,5R)-2-amino-5-[3-fluoro-4-(trifluoromethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile;3-[5-[(4S)-3-[4-(1-cyanocyclobutyl)phenyl]-6-imino-1,4-dimethyl-2-oxopiperidin-4-yl]thiophen-2-yl]benzonitrile is CN1C(=O)C[C@@](C)(c2ccnc(Br)c2)N=C1N.CN1C(=O)[C@@H](c2ccc(C(F)(F)F)c(F)c2)[C@@](C)(c2ccc(C#N)s2)N=C1N.CN1C(=O)[C@@H](c2ccc(C3CC3)cc2)[C@@](C)(c2cc(-c3ccc(F)cn3)cs2)N=C1N.CN1C(=O)[C@H](c2ccc(C(F)(F)F)c(F)c2)[C@@](C)(c2ccc(C#N)s2)N=C1N.[H]/N=C1/C[C@](C)(c2ccc(-c3cccc(C#N)c3)s2)C(c2ccc(C3(C#N)CCC3)cc2)C(=O)N1C.

What is the InChIKey of (6S)-2-amino-6-(2-bromo-4-pyridinyl)-3,6-dimethyl-5H-pyrimidin-4-one;(5S,6S)-2-amino-5-(4-cyclopropylphenyl)-6-[4-(5-fluoro-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;5-[(4S,5S)-2-amino-5-[3-fluoro-4-(trifluoromethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile;5-[(4S,5R)-2-amino-5-[3-fluoro-4-(trifluoromethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile;3-[5-[(4S)-3-[4-(1-cyanocyclobutyl)phenyl]-6-imino-1,4-dimethyl-2-oxopiperidin-4-yl]thiophen-2-yl]benzonitrile?

The InChIKey is NDISQMNWCARNHW-UJRNOXNTSA-N. The full InChI is InChI=1S/C29H26N4OS.C24H23FN4OS.2C18H14F4N4OS.C11H13BrN4O/c1-28(24-12-11-23(35-24)21-6-3-5-19(15-21)17-30)16-25(32)33(2)27(34)26(28)20-7-9-22(10-8-20)29(18-31)13-4-14-29;1-24(20-11-17(13-31-20)19-10-9-18(25)12-27-19)21(22(30)29(2)23(26)28-24)16-7-5-15(6-8-16)14-3-4-14;2*1-17(13-6-4-10(8-23)28-13)14(15(27)26(2)16(24)25-17)9-3-5-11(12(19)7-9)18(20,21)22;1-11(7-3-4-14-8(12)5-7)6-9(17)16(2)10(13)15-11/h3,5-12,15,26,32H,4,13-14,16H2,1-2H3;5-14,21H,3-4H2,1-2H3,(H2,26,28);2*3-7,14H,1-2H3,(H2,24,25);3-5H,6H2,1-2H3,(H2,13,15)/b32-25-;;;;/t26?,28-;21-,24-;14-,17+;14-,17-;11-/m11010/s1.

What are the key properties of (6S)-2-amino-6-(2-bromo-4-pyridinyl)-3,6-dimethyl-5H-pyrimidin-4-one;(5S,6S)-2-amino-5-(4-cyclopropylphenyl)-6-[4-(5-fluoro-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;5-[(4S,5S)-2-amino-5-[3-fluoro-4-(trifluoromethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile;5-[(4S,5R)-2-amino-5-[3-fluoro-4-(trifluoromethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile;3-[5-[(4S)-3-[4-(1-cyanocyclobutyl)phenyl]-6-imino-1,4-dimethyl-2-oxopiperidin-4-yl]thiophen-2-yl]benzonitrile?

(6S)-2-amino-6-(2-bromo-4-pyridinyl)-3,6-dimethyl-5H-pyrimidin-4-one;(5S,6S)-2-amino-5-(4-cyclopropylphenyl)-6-[4-(5-fluoro-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;5-[(4S,5S)-2-amino-5-[3-fluoro-4-(trifluoromethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile;5-[(4S,5R)-2-amino-5-[3-fluoro-4-(trifluoromethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile;3-[5-[(4S)-3-[4-(1-cyanocyclobutyl)phenyl]-6-imino-1,4-dimethyl-2-oxopiperidin-4-yl]thiophen-2-yl]benzonitrile has a molecular weight of 2031.11 g/mol, XLogP of 19.09, 13 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-2-amino-6-(2-bromo-4-pyridinyl)-3,6-dimethyl-5H-pyrimidin-4-one;(5S,6S)-2-amino-5-(4-cyclopropylphenyl)-6-[4-(5-fluoro-2-pyridinyl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;5-[(4S,5S)-2-amino-5-[3-fluoro-4-(trifluoromethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile;5-[(4S,5R)-2-amino-5-[3-fluoro-4-(trifluoromethyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-2-carbonitrile;3-[5-[(4S)-3-[4-(1-cyanocyclobutyl)phenyl]-6-imino-1,4-dimethyl-2-oxopiperidin-4-yl]thiophen-2-yl]benzonitrile is sourced from PubChem (CID 159748459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).