(6S)-2-amino-6-(3-bromophenyl)-6-ethyl-3-methyl-5H-pyrimidin-4-one;2-amino-5-[3-(2-chloro-5-fluoro-3-pyridinyl)phenyl]-3,5-dimethylimidazol-4-one;(6S)-2-amino-6-[5-(3,5-dichlorophenyl)-1,3-thiazol-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-5-[4-(difluoromethoxy)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-5-(1-methylindazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile

C93H86BrCl3F3N21O6S3 — CID 161079253

IUPAC(6S)-2-amino-6-(3-bromophenyl)-6-ethyl-3-methyl-5H-pyrimidin-4-one;2-amino-5-[3-(2-chloro-5-fluoro-3-pyridinyl)phenyl]-3,5-dimethylimidazol-4-one;(6S)-2-amino-6-[5-(3,5-dichlorophenyl)-1,3-thiazol-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-5-[4-(difluoromethoxy)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-5-(1-methylindazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
SMILESCC[C@@]1(c2cccc(Br)c2)CC(=O)N(C)C(N)=N1.CN1C(=O)C(C)(c2cccc(-c3cc(F)cnc3Cl)c2)N=C1N.CN1C(=O)C(c2ccc(OC(F)F)cc2)[C@@](C)(c2ccc(-c3cccc(C#N)c3)s2)N=C1N.CN1C(=O)C[C@@](C)(c2ncc(-c3cc(Cl)cc(Cl)c3)s2)N=C1N.CN1C(=O)[C@@H](c2ccc3c(cnn3C)c2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N
InChIInChI=1S/C25H22N6OS.C24H20F2N4O2S.C16H14ClFN4O.C15H14Cl2N4OS.C13H16BrN3O/c1-25(21-11-19(14-33-21)16-6-4-5-15(9-16)12-26)22(23(32)30(2)24(27)29-25)17-7-8-20-18(10-17)13-28-31(20)3;1-24(19-11-10-18(33-19)16-5-3-4-14(12-16)13-27)20(21(31)30(2)23(28)29-24)15-6-8-17(9-7-15)32-22(25)26;1-16(14(23)22(2)15(19)21-16)10-5-3-4-9(6-10)12-7-11(18)8-20-13(12)17;1-15(6-12(22)21(2)14(18)20-15)13-19-7-11(23-13)8-3-9(16)5-10(17)4-8;1-3-13(9-5-4-6-10(14)7-9)8-11(18)17(2)12(15)16-13/h4-11,13-14,22H,1-3H3,(H2,27,29);3-12,20,22H,1-2H3,(H2,28,29);3-8H,1-2H3,(H2,19,21);3-5,7H,6H2,1-2H3,(H2,18,20);4-7H,3,8H2,1-2H3,(H2,15,16)/t22-,25-;20?,24-;;15-;13-/m11.00/s1
InChIKeyUFRPSNAAPJBVPB-MZONVTAFSA-N
MW1933.31 g/mol
LogP16.92
Rot. Bonds14

About (6S)-2-amino-6-(3-bromophenyl)-6-ethyl-3-methyl-5H-pyrimidin-4-one;2-amino-5-[3-(2-chloro-5-fluoro-3-pyridinyl)phenyl]-3,5-dimethylimidazol-4-one;(6S)-2-amino-6-[5-(3,5-dichlorophenyl)-1,3-thiazol-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-5-[4-(difluoromethoxy)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-5-(1-methylindazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile

(6S)-2-amino-6-(3-bromophenyl)-6-ethyl-3-methyl-5H-pyrimidin-4-one;2-amino-5-[3-(2-chloro-5-fluoro-3-pyridinyl)phenyl]-3,5-dimethylimidazol-4-one;(6S)-2-amino-6-[5-(3,5-dichlorophenyl)-1,3-thiazol-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-5-[4-(difluoromethoxy)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-5-(1-methylindazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile (PubChem CID 161079253) has the molecular formula C93H86BrCl3F3N21O6S3 and a molecular weight of 1933.31 g/mol. Its IUPAC name is (6S)-2-amino-6-(3-bromophenyl)-6-ethyl-3-methyl-5H-pyrimidin-4-one;2-amino-5-[3-(2-chloro-5-fluoro-3-pyridinyl)phenyl]-3,5-dimethylimidazol-4-one;(6S)-2-amino-6-[5-(3,5-dichlorophenyl)-1,3-thiazol-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-5-[4-(difluoromethoxy)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-5-(1-methylindazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile.

Molecular Properties

Compound Name(6S)-2-amino-6-(3-bromophenyl)-6-ethyl-3-methyl-5H-pyrimidin-4-one;2-amino-5-[3-(2-chloro-5-fluoro-3-pyridinyl)phenyl]-3,5-dimethylimidazol-4-one;(6S)-2-amino-6-[5-(3,5-dichlorophenyl)-1,3-thiazol-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-5-[4-(difluoromethoxy)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-5-(1-methylindazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
PubChem CID161079253
Molecular FormulaC93H86BrCl3F3N21O6S3
Molecular Weight1933.31 g/mol
Exact Mass1929.44
IUPAC Name(6S)-2-amino-6-(3-bromophenyl)-6-ethyl-3-methyl-5H-pyrimidin-4-one;2-amino-5-[3-(2-chloro-5-fluoro-3-pyridinyl)phenyl]-3,5-dimethylimidazol-4-one;(6S)-2-amino-6-[5-(3,5-dichlorophenyl)-1,3-thiazol-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-5-[4-(difluoromethoxy)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-5-(1-methylindazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
SMILESCC[C@@]1(c2cccc(Br)c2)CC(=O)N(C)C(N)=N1.CN1C(=O)C(C)(c2cccc(-c3cc(F)cnc3Cl)c2)N=C1N.CN1C(=O)C(c2ccc(OC(F)F)cc2)[C@@](C)(c2ccc(-c3cccc(C#N)c3)s2)N=C1N.CN1C(=O)C[C@@](C)(c2ncc(-c3cc(Cl)cc(Cl)c3)s2)N=C1N.CN1C(=O)[C@@H](c2ccc3c(cnn3C)c2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N
InChIInChI=1S/C25H22N6OS.C24H20F2N4O2S.C16H14ClFN4O.C15H14Cl2N4OS.C13H16BrN3O/c1-25(21-11-19(14-33-21)16-6-4-5-15(9-16)12-26)22(23(32)30(2)24(27)29-25)17-7-8-20-18(10-17)13-28-31(20)3;1-24(19-11-10-18(33-19)16-5-3-4-14(12-16)13-27)20(21(31)30(2)23(28)29-24)15-6-8-17(9-7-15)32-22(25)26;1-16(14(23)22(2)15(19)21-16)10-5-3-4-9(6-10)12-7-11(18)8-20-13(12)17;1-15(6-12(22)21(2)14(18)20-15)13-19-7-11(23-13)8-3-9(16)5-10(17)4-8;1-3-13(9-5-4-6-10(14)7-9)8-11(18)17(2)12(15)16-13/h4-11,13-14,22H,1-3H3,(H2,27,29);3-12,20,22H,1-2H3,(H2,28,29);3-8H,1-2H3,(H2,19,21);3-5,7H,6H2,1-2H3,(H2,18,20);4-7H,3,8H2,1-2H3,(H2,15,16)/t22-,25-;20?,24-;;15-;13-/m11.00/s1
InChIKeyUFRPSNAAPJBVPB-MZONVTAFSA-N
XLogP16.92
TPSA393.86 Ų
H-Bond Donors5
H-Bond Acceptors25
Rotatable Bonds14
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001933.31
LogP ≤ 516.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze (6S)-2-amino-6-(3-bromophenyl)-6-ethyl-3-methyl-5H-pyrimidin-4-one;2-amino-5-[3-(2-chloro-5-fluoro-3-pyridinyl)phenyl]-3,5-dimethylimidazol-4-one;(6S)-2-amino-6-[5-(3,5-dichlorophenyl)-1,3-thiazol-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-5-[4-(difluoromethoxy)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-5-(1-methylindazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-6-(3-bromophenyl)-6-ethyl-3-methyl-5H-pyrimidin-4-one;2-amino-5-[3-(2-chloro-5-fluoro-3-pyridinyl)phenyl]-3,5-dimethylimidazol-4-one;(6S)-2-amino-6-[5-(3,5-dichlorophenyl)-1,3-thiazol-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-5-[4-(difluoromethoxy)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-5-(1-methylindazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
The IUPAC name of (6S)-2-amino-6-(3-bromophenyl)-6-ethyl-3-methyl-5H-pyrimidin-4-one;2-amino-5-[3-(2-chloro-5-fluoro-3-pyridinyl)phenyl]-3,5-dimethylimidazol-4-one;(6S)-2-amino-6-[5-(3,5-dichlorophenyl)-1,3-thiazol-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-5-[4-(difluoromethoxy)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-5-(1-methylindazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile (CID 161079253) is (6S)-2-amino-6-(3-bromophenyl)-6-ethyl-3-methyl-5H-pyrimidin-4-one;2-amino-5-[3-(2-chloro-5-fluoro-3-pyridinyl)phenyl]-3,5-dimethylimidazol-4-one;(6S)-2-amino-6-[5-(3,5-dichlorophenyl)-1,3-thiazol-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-5-[4-(difluoromethoxy)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-5-(1-methylindazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile.
What is the SMILES notation for (6S)-2-amino-6-(3-bromophenyl)-6-ethyl-3-methyl-5H-pyrimidin-4-one;2-amino-5-[3-(2-chloro-5-fluoro-3-pyridinyl)phenyl]-3,5-dimethylimidazol-4-one;(6S)-2-amino-6-[5-(3,5-dichlorophenyl)-1,3-thiazol-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-5-[4-(difluoromethoxy)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-5-(1-methylindazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
The canonical SMILES for (6S)-2-amino-6-(3-bromophenyl)-6-ethyl-3-methyl-5H-pyrimidin-4-one;2-amino-5-[3-(2-chloro-5-fluoro-3-pyridinyl)phenyl]-3,5-dimethylimidazol-4-one;(6S)-2-amino-6-[5-(3,5-dichlorophenyl)-1,3-thiazol-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-5-[4-(difluoromethoxy)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-5-(1-methylindazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile is CC[C@@]1(c2cccc(Br)c2)CC(=O)N(C)C(N)=N1.CN1C(=O)C(C)(c2cccc(-c3cc(F)cnc3Cl)c2)N=C1N.CN1C(=O)C(c2ccc(OC(F)F)cc2)[C@@](C)(c2ccc(-c3cccc(C#N)c3)s2)N=C1N.CN1C(=O)C[C@@](C)(c2ncc(-c3cc(Cl)cc(Cl)c3)s2)N=C1N.CN1C(=O)[C@@H](c2ccc3c(cnn3C)c2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.
What is the InChIKey of (6S)-2-amino-6-(3-bromophenyl)-6-ethyl-3-methyl-5H-pyrimidin-4-one;2-amino-5-[3-(2-chloro-5-fluoro-3-pyridinyl)phenyl]-3,5-dimethylimidazol-4-one;(6S)-2-amino-6-[5-(3,5-dichlorophenyl)-1,3-thiazol-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-5-[4-(difluoromethoxy)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-5-(1-methylindazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
The InChIKey is UFRPSNAAPJBVPB-MZONVTAFSA-N. The full InChI is InChI=1S/C25H22N6OS.C24H20F2N4O2S.C16H14ClFN4O.C15H14Cl2N4OS.C13H16BrN3O/c1-25(21-11-19(14-33-21)16-6-4-5-15(9-16)12-26)22(23(32)30(2)24(27)29-25)17-7-8-20-18(10-17)13-28-31(20)3;1-24(19-11-10-18(33-19)16-5-3-4-14(12-16)13-27)20(21(31)30(2)23(28)29-24)15-6-8-17(9-7-15)32-22(25)26;1-16(14(23)22(2)15(19)21-16)10-5-3-4-9(6-10)12-7-11(18)8-20-13(12)17;1-15(6-12(22)21(2)14(18)20-15)13-19-7-11(23-13)8-3-9(16)5-10(17)4-8;1-3-13(9-5-4-6-10(14)7-9)8-11(18)17(2)12(15)16-13/h4-11,13-14,22H,1-3H3,(H2,27,29);3-12,20,22H,1-2H3,(H2,28,29);3-8H,1-2H3,(H2,19,21);3-5,7H,6H2,1-2H3,(H2,18,20);4-7H,3,8H2,1-2H3,(H2,15,16)/t22-,25-;20?,24-;;15-;13-/m11.00/s1.
What are the key properties of (6S)-2-amino-6-(3-bromophenyl)-6-ethyl-3-methyl-5H-pyrimidin-4-one;2-amino-5-[3-(2-chloro-5-fluoro-3-pyridinyl)phenyl]-3,5-dimethylimidazol-4-one;(6S)-2-amino-6-[5-(3,5-dichlorophenyl)-1,3-thiazol-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-5-[4-(difluoromethoxy)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-5-(1-methylindazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile?
(6S)-2-amino-6-(3-bromophenyl)-6-ethyl-3-methyl-5H-pyrimidin-4-one;2-amino-5-[3-(2-chloro-5-fluoro-3-pyridinyl)phenyl]-3,5-dimethylimidazol-4-one;(6S)-2-amino-6-[5-(3,5-dichlorophenyl)-1,3-thiazol-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-5-[4-(difluoromethoxy)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-5-(1-methylindazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile has a molecular weight of 1933.31 g/mol, XLogP of 16.92, 14 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-amino-6-(3-bromophenyl)-6-ethyl-3-methyl-5H-pyrimidin-4-one;2-amino-5-[3-(2-chloro-5-fluoro-3-pyridinyl)phenyl]-3,5-dimethylimidazol-4-one;(6S)-2-amino-6-[5-(3,5-dichlorophenyl)-1,3-thiazol-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-5-[4-(difluoromethoxy)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile;3-[5-[(4S,5S)-2-amino-1,4-dimethyl-5-(1-methylindazol-5-yl)-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile is sourced from PubChem (CID 161079253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).