(6S)-2-amino-6-(2-bromo-1,3-thiazol-5-yl)-5-(4-methoxyphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;3-[4-[(4S,5S)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-pyridinyl]-5-fluorobenzonitrile;2-amino-5,5-diphenyl-3-[[1-(1-phenylcyclopropanecarbonyl)piperidin-4-yl]methyl]imidazol-4-one;5-[5-[(4S,5S)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile;5-[5-[(4S,5R)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile

C110H107BrF3N21O7S3 — CID 159593676

IUPAC(6S)-2-amino-6-(2-bromo-1,3-thiazol-5-yl)-5-(4-methoxyphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;3-[4-[(4S,5S)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-pyridinyl]-5-fluorobenzonitrile;2-amino-5,5-diphenyl-3-[[1-(1-phenylcyclopropanecarbonyl)piperidin-4-yl]methyl]imidazol-4-one;5-[5-[(4S,5S)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile;5-[5-[(4S,5R)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile
SMILESCN1C(=O)[C@@H](c2ccc(C3CC3)cc2)[C@@](C)(c2ccnc(-c3cc(F)cc(C#N)c3)c2)N=C1N.COc1ccc(C2C(=O)N(C)C(N)=N[C@]2(C)c2cnc(Br)s2)cc1.C[C@@H]1C(=O)N(C)C(N)=N[C@]1(C)c1cc(-c2ccc(F)c(C#N)c2)cs1.C[C@H]1C(=O)N(C)C(N)=N[C@]1(C)c1cc(-c2ccc(F)c(C#N)c2)cs1.NC1=NC(c2ccccc2)(c2ccccc2)C(=O)N1CC1CCN(C(=O)C2(c3ccccc3)CC2)CC1
InChIInChI=1S/C31H32N4O2.C27H24FN5O.2C18H17FN4OS.C16H17BrN4O2S/c32-29-33-31(25-12-6-2-7-13-25,26-14-8-3-9-15-26)28(37)35(29)22-23-16-20-34(21-17-23)27(36)30(18-19-30)24-10-4-1-5-11-24;1-27(21-9-10-31-23(14-21)20-11-16(15-29)12-22(28)13-20)24(25(34)33(2)26(30)32-27)19-7-5-18(6-8-19)17-3-4-17;2*1-10-16(24)23(3)17(21)22-18(10,2)15-7-13(9-25-15)11-4-5-14(19)12(6-11)8-20;1-16(11-8-19-14(17)24-11)12(13(22)21(2)15(18)20-16)9-4-6-10(23-3)7-5-9/h1-15,23H,16-22H2,(H2,32,33);5-14,17,24H,3-4H2,1-2H3,(H2,30,32);2*4-7,9-10H,1-3H3,(H2,21,22);4-8,12H,1-3H3,(H2,18,20)/t;24-,27-;10-,18+;10-,18-;12?,16-/m.1101/s1
InChIKeyMKOBVSWKLOTTHA-JLCZCEEWSA-N
MW2068.30 g/mol
LogP17.31
Rot. Bonds17

About (6S)-2-amino-6-(2-bromo-1,3-thiazol-5-yl)-5-(4-methoxyphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;3-[4-[(4S,5S)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-pyridinyl]-5-fluorobenzonitrile;2-amino-5,5-diphenyl-3-[[1-(1-phenylcyclopropanecarbonyl)piperidin-4-yl]methyl]imidazol-4-one;5-[5-[(4S,5S)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile;5-[5-[(4S,5R)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile

(6S)-2-amino-6-(2-bromo-1,3-thiazol-5-yl)-5-(4-methoxyphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;3-[4-[(4S,5S)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-pyridinyl]-5-fluorobenzonitrile;2-amino-5,5-diphenyl-3-[[1-(1-phenylcyclopropanecarbonyl)piperidin-4-yl]methyl]imidazol-4-one;5-[5-[(4S,5S)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile;5-[5-[(4S,5R)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile (PubChem CID 159593676) has the molecular formula C110H107BrF3N21O7S3 and a molecular weight of 2068.30 g/mol. Its IUPAC name is (6S)-2-amino-6-(2-bromo-1,3-thiazol-5-yl)-5-(4-methoxyphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;3-[4-[(4S,5S)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-pyridinyl]-5-fluorobenzonitrile;2-amino-5,5-diphenyl-3-[[1-(1-phenylcyclopropanecarbonyl)piperidin-4-yl]methyl]imidazol-4-one;5-[5-[(4S,5S)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile;5-[5-[(4S,5R)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name(6S)-2-amino-6-(2-bromo-1,3-thiazol-5-yl)-5-(4-methoxyphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;3-[4-[(4S,5S)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-pyridinyl]-5-fluorobenzonitrile;2-amino-5,5-diphenyl-3-[[1-(1-phenylcyclopropanecarbonyl)piperidin-4-yl]methyl]imidazol-4-one;5-[5-[(4S,5S)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile;5-[5-[(4S,5R)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile
PubChem CID159593676
Molecular FormulaC110H107BrF3N21O7S3
Molecular Weight2068.30 g/mol
Exact Mass2065.70
IUPAC Name(6S)-2-amino-6-(2-bromo-1,3-thiazol-5-yl)-5-(4-methoxyphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;3-[4-[(4S,5S)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-pyridinyl]-5-fluorobenzonitrile;2-amino-5,5-diphenyl-3-[[1-(1-phenylcyclopropanecarbonyl)piperidin-4-yl]methyl]imidazol-4-one;5-[5-[(4S,5S)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile;5-[5-[(4S,5R)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile
SMILESCN1C(=O)[C@@H](c2ccc(C3CC3)cc2)[C@@](C)(c2ccnc(-c3cc(F)cc(C#N)c3)c2)N=C1N.COc1ccc(C2C(=O)N(C)C(N)=N[C@]2(C)c2cnc(Br)s2)cc1.C[C@@H]1C(=O)N(C)C(N)=N[C@]1(C)c1cc(-c2ccc(F)c(C#N)c2)cs1.C[C@H]1C(=O)N(C)C(N)=N[C@]1(C)c1cc(-c2ccc(F)c(C#N)c2)cs1.NC1=NC(c2ccccc2)(c2ccccc2)C(=O)N1CC1CCN(C(=O)C2(c3ccccc3)CC2)CC1
InChIInChI=1S/C31H32N4O2.C27H24FN5O.2C18H17FN4OS.C16H17BrN4O2S/c32-29-33-31(25-12-6-2-7-13-25,26-14-8-3-9-15-26)28(37)35(29)22-23-16-20-34(21-17-23)27(36)30(18-19-30)24-10-4-1-5-11-24;1-27(21-9-10-31-23(14-21)20-11-16(15-29)12-22(28)13-20)24(25(34)33(2)26(30)32-27)19-7-5-18(6-8-19)17-3-4-17;2*1-10-16(24)23(3)17(21)22-18(10,2)15-7-13(9-25-15)11-4-5-14(19)12(6-11)8-20;1-16(11-8-19-14(17)24-11)12(13(22)21(2)15(18)20-16)9-4-6-10(23-3)7-5-9/h1-15,23H,16-22H2,(H2,32,33);5-14,17,24H,3-4H2,1-2H3,(H2,30,32);2*4-7,9-10H,1-3H3,(H2,21,22);4-8,12H,1-3H3,(H2,18,20)/t;24-,27-;10-,18+;10-,18-;12?,16-/m.1101/s1
InChIKeyMKOBVSWKLOTTHA-JLCZCEEWSA-N
XLogP17.31
TPSA420.14 Ų
H-Bond Donors5
H-Bond Acceptors25
Rotatable Bonds17
Heavy Atoms145
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002068.30
LogP ≤ 517.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1025

Analyze (6S)-2-amino-6-(2-bromo-1,3-thiazol-5-yl)-5-(4-methoxyphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;3-[4-[(4S,5S)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-pyridinyl]-5-fluorobenzonitrile;2-amino-5,5-diphenyl-3-[[1-(1-phenylcyclopropanecarbonyl)piperidin-4-yl]methyl]imidazol-4-one;5-[5-[(4S,5S)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile;5-[5-[(4S,5R)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-6-(2-bromo-1,3-thiazol-5-yl)-5-(4-methoxyphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;3-[4-[(4S,5S)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-pyridinyl]-5-fluorobenzonitrile;2-amino-5,5-diphenyl-3-[[1-(1-phenylcyclopropanecarbonyl)piperidin-4-yl]methyl]imidazol-4-one;5-[5-[(4S,5S)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile;5-[5-[(4S,5R)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile?
The IUPAC name of (6S)-2-amino-6-(2-bromo-1,3-thiazol-5-yl)-5-(4-methoxyphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;3-[4-[(4S,5S)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-pyridinyl]-5-fluorobenzonitrile;2-amino-5,5-diphenyl-3-[[1-(1-phenylcyclopropanecarbonyl)piperidin-4-yl]methyl]imidazol-4-one;5-[5-[(4S,5S)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile;5-[5-[(4S,5R)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile (CID 159593676) is (6S)-2-amino-6-(2-bromo-1,3-thiazol-5-yl)-5-(4-methoxyphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;3-[4-[(4S,5S)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-pyridinyl]-5-fluorobenzonitrile;2-amino-5,5-diphenyl-3-[[1-(1-phenylcyclopropanecarbonyl)piperidin-4-yl]methyl]imidazol-4-one;5-[5-[(4S,5S)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile;5-[5-[(4S,5R)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile.
What is the SMILES notation for (6S)-2-amino-6-(2-bromo-1,3-thiazol-5-yl)-5-(4-methoxyphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;3-[4-[(4S,5S)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-pyridinyl]-5-fluorobenzonitrile;2-amino-5,5-diphenyl-3-[[1-(1-phenylcyclopropanecarbonyl)piperidin-4-yl]methyl]imidazol-4-one;5-[5-[(4S,5S)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile;5-[5-[(4S,5R)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile?
The canonical SMILES for (6S)-2-amino-6-(2-bromo-1,3-thiazol-5-yl)-5-(4-methoxyphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;3-[4-[(4S,5S)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-pyridinyl]-5-fluorobenzonitrile;2-amino-5,5-diphenyl-3-[[1-(1-phenylcyclopropanecarbonyl)piperidin-4-yl]methyl]imidazol-4-one;5-[5-[(4S,5S)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile;5-[5-[(4S,5R)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile is CN1C(=O)[C@@H](c2ccc(C3CC3)cc2)[C@@](C)(c2ccnc(-c3cc(F)cc(C#N)c3)c2)N=C1N.COc1ccc(C2C(=O)N(C)C(N)=N[C@]2(C)c2cnc(Br)s2)cc1.C[C@@H]1C(=O)N(C)C(N)=N[C@]1(C)c1cc(-c2ccc(F)c(C#N)c2)cs1.C[C@H]1C(=O)N(C)C(N)=N[C@]1(C)c1cc(-c2ccc(F)c(C#N)c2)cs1.NC1=NC(c2ccccc2)(c2ccccc2)C(=O)N1CC1CCN(C(=O)C2(c3ccccc3)CC2)CC1.
What is the InChIKey of (6S)-2-amino-6-(2-bromo-1,3-thiazol-5-yl)-5-(4-methoxyphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;3-[4-[(4S,5S)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-pyridinyl]-5-fluorobenzonitrile;2-amino-5,5-diphenyl-3-[[1-(1-phenylcyclopropanecarbonyl)piperidin-4-yl]methyl]imidazol-4-one;5-[5-[(4S,5S)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile;5-[5-[(4S,5R)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile?
The InChIKey is MKOBVSWKLOTTHA-JLCZCEEWSA-N. The full InChI is InChI=1S/C31H32N4O2.C27H24FN5O.2C18H17FN4OS.C16H17BrN4O2S/c32-29-33-31(25-12-6-2-7-13-25,26-14-8-3-9-15-26)28(37)35(29)22-23-16-20-34(21-17-23)27(36)30(18-19-30)24-10-4-1-5-11-24;1-27(21-9-10-31-23(14-21)20-11-16(15-29)12-22(28)13-20)24(25(34)33(2)26(30)32-27)19-7-5-18(6-8-19)17-3-4-17;2*1-10-16(24)23(3)17(21)22-18(10,2)15-7-13(9-25-15)11-4-5-14(19)12(6-11)8-20;1-16(11-8-19-14(17)24-11)12(13(22)21(2)15(18)20-16)9-4-6-10(23-3)7-5-9/h1-15,23H,16-22H2,(H2,32,33);5-14,17,24H,3-4H2,1-2H3,(H2,30,32);2*4-7,9-10H,1-3H3,(H2,21,22);4-8,12H,1-3H3,(H2,18,20)/t;24-,27-;10-,18+;10-,18-;12?,16-/m.1101/s1.
What are the key properties of (6S)-2-amino-6-(2-bromo-1,3-thiazol-5-yl)-5-(4-methoxyphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;3-[4-[(4S,5S)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-pyridinyl]-5-fluorobenzonitrile;2-amino-5,5-diphenyl-3-[[1-(1-phenylcyclopropanecarbonyl)piperidin-4-yl]methyl]imidazol-4-one;5-[5-[(4S,5S)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile;5-[5-[(4S,5R)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile?
(6S)-2-amino-6-(2-bromo-1,3-thiazol-5-yl)-5-(4-methoxyphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;3-[4-[(4S,5S)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-pyridinyl]-5-fluorobenzonitrile;2-amino-5,5-diphenyl-3-[[1-(1-phenylcyclopropanecarbonyl)piperidin-4-yl]methyl]imidazol-4-one;5-[5-[(4S,5S)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile;5-[5-[(4S,5R)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile has a molecular weight of 2068.30 g/mol, XLogP of 17.31, 17 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-amino-6-(2-bromo-1,3-thiazol-5-yl)-5-(4-methoxyphenyl)-3,6-dimethyl-5H-pyrimidin-4-one;3-[4-[(4S,5S)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-pyridinyl]-5-fluorobenzonitrile;2-amino-5,5-diphenyl-3-[[1-(1-phenylcyclopropanecarbonyl)piperidin-4-yl]methyl]imidazol-4-one;5-[5-[(4S,5S)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile;5-[5-[(4S,5R)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 159593676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).