(6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(6-bromopyridazin-3-yl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(4S,5R)-2-amino-4-(4-bromothiophen-2-yl)-5-(4-tert-butylphenyl)-1,5-dimethyl-4H-pyrimidin-6-one;N-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]methyl]methanesulfonamide;3-[6-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-pyridinyl]benzonitrile;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-benzylbenzamide

C109H106Br2ClN21O9S3 — CID 159288357

IUPAC(6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(6-bromopyridazin-3-yl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(4S,5R)-2-amino-4-(4-bromothiophen-2-yl)-5-(4-tert-butylphenyl)-1,5-dimethyl-4H-pyrimidin-6-one;N-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]methyl]methanesulfonamide;3-[6-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-pyridinyl]benzonitrile;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-benzylbenzamide
SMILESCN1C(=O)C(C)(c2cccc(-c3cc(Cl)ccc3CNS(C)(=O)=O)c2)N=C1N.CN1C(=O)C(c2ccc3occc3c2)[C@@](C)(c2cc(-c3ccc(Br)nn3)cs2)N=C1N.CN1C(=O)C[C@@](C)(c2cccc(-c3cccc(C#N)c3)n2)N=C1N.CN1C(=O)[C@](C)(c2ccc(C(C)(C)C)cc2)[C@@H](c2cc(Br)cs2)N=C1N.NC1=NC(c2ccccc2)(c2ccccc2)C(=O)N1Cc1cccc(C(=O)NCc2ccccc2)c1
InChIInChI=1S/C30H26N4O2.C22H18BrN5O2S.C20H24BrN3OS.C19H21ClN4O3S.C18H17N5O/c31-29-33-30(25-15-6-2-7-16-25,26-17-8-3-9-18-26)28(36)34(29)21-23-13-10-14-24(19-23)27(35)32-20-22-11-4-1-5-12-22;1-22(17-10-14(11-31-17)15-4-6-18(23)27-26-15)19(20(29)28(2)21(24)25-22)13-3-5-16-12(9-13)7-8-30-16;1-19(2,3)12-6-8-13(9-7-12)20(4)16(15-10-14(21)11-26-15)23-18(22)24(5)17(20)25;1-19(17(25)24(2)18(21)23-19)14-6-4-5-12(9-14)16-10-15(20)8-7-13(16)11-22-28(3,26)27;1-18(10-16(24)23(2)17(20)22-18)15-8-4-7-14(21-15)13-6-3-5-12(9-13)11-19/h1-19H,20-21H2,(H2,31,33)(H,32,35);3-11,19H,1-2H3,(H2,24,25);6-11,16H,1-5H3,(H2,22,23);4-10,22H,11H2,1-3H3,(H2,21,23);3-9H,10H2,1-2H3,(H2,20,22)/t;19?,22-;16-,20-;;18-/m.11.0/s1
InChIKeyKZUICMRRZQVUTF-KCZCSBDXSA-N
MW2145.65 g/mol
LogP17.38
Rot. Bonds19

About (6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(6-bromopyridazin-3-yl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(4S,5R)-2-amino-4-(4-bromothiophen-2-yl)-5-(4-tert-butylphenyl)-1,5-dimethyl-4H-pyrimidin-6-one;N-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]methyl]methanesulfonamide;3-[6-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-pyridinyl]benzonitrile;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-benzylbenzamide

(6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(6-bromopyridazin-3-yl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(4S,5R)-2-amino-4-(4-bromothiophen-2-yl)-5-(4-tert-butylphenyl)-1,5-dimethyl-4H-pyrimidin-6-one;N-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]methyl]methanesulfonamide;3-[6-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-pyridinyl]benzonitrile;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-benzylbenzamide (PubChem CID 159288357) has the molecular formula C109H106Br2ClN21O9S3 and a molecular weight of 2145.65 g/mol. Its IUPAC name is (6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(6-bromopyridazin-3-yl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(4S,5R)-2-amino-4-(4-bromothiophen-2-yl)-5-(4-tert-butylphenyl)-1,5-dimethyl-4H-pyrimidin-6-one;N-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]methyl]methanesulfonamide;3-[6-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-pyridinyl]benzonitrile;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-benzylbenzamide.

Molecular Properties

Compound Name(6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(6-bromopyridazin-3-yl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(4S,5R)-2-amino-4-(4-bromothiophen-2-yl)-5-(4-tert-butylphenyl)-1,5-dimethyl-4H-pyrimidin-6-one;N-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]methyl]methanesulfonamide;3-[6-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-pyridinyl]benzonitrile;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-benzylbenzamide
PubChem CID159288357
Molecular FormulaC109H106Br2ClN21O9S3
Molecular Weight2145.65 g/mol
Exact Mass2141.57
IUPAC Name(6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(6-bromopyridazin-3-yl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(4S,5R)-2-amino-4-(4-bromothiophen-2-yl)-5-(4-tert-butylphenyl)-1,5-dimethyl-4H-pyrimidin-6-one;N-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]methyl]methanesulfonamide;3-[6-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-pyridinyl]benzonitrile;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-benzylbenzamide
SMILESCN1C(=O)C(C)(c2cccc(-c3cc(Cl)ccc3CNS(C)(=O)=O)c2)N=C1N.CN1C(=O)C(c2ccc3occc3c2)[C@@](C)(c2cc(-c3ccc(Br)nn3)cs2)N=C1N.CN1C(=O)C[C@@](C)(c2cccc(-c3cccc(C#N)c3)n2)N=C1N.CN1C(=O)[C@](C)(c2ccc(C(C)(C)C)cc2)[C@@H](c2cc(Br)cs2)N=C1N.NC1=NC(c2ccccc2)(c2ccccc2)C(=O)N1Cc1cccc(C(=O)NCc2ccccc2)c1
InChIInChI=1S/C30H26N4O2.C22H18BrN5O2S.C20H24BrN3OS.C19H21ClN4O3S.C18H17N5O/c31-29-33-30(25-15-6-2-7-16-25,26-17-8-3-9-18-26)28(36)34(29)21-23-13-10-14-24(19-23)27(35)32-20-22-11-4-1-5-12-22;1-22(17-10-14(11-31-17)15-4-6-18(23)27-26-15)19(20(29)28(2)21(24)25-22)13-3-5-16-12(9-13)7-8-30-16;1-19(2,3)12-6-8-13(9-7-12)20(4)16(15-10-14(21)11-26-15)23-18(22)24(5)17(20)25;1-19(17(25)24(2)18(21)23-19)14-6-4-5-12(9-14)16-10-15(20)8-7-13(16)11-22-28(3,26)27;1-18(10-16(24)23(2)17(20)22-18)15-8-4-7-14(21-15)13-6-3-5-12(9-13)11-19/h1-19H,20-21H2,(H2,31,33)(H,32,35);3-11,19H,1-2H3,(H2,24,25);6-11,16H,1-5H3,(H2,22,23);4-10,22H,11H2,1-3H3,(H2,21,23);3-9H,10H2,1-2H3,(H2,20,22)/t;19?,22-;16-,20-;;18-/m.11.0/s1
InChIKeyKZUICMRRZQVUTF-KCZCSBDXSA-N
XLogP17.38
TPSA444.32 Ų
H-Bond Donors7
H-Bond Acceptors25
Rotatable Bonds19
Heavy Atoms145
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002145.65
LogP ≤ 517.38
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1025

Analyze (6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(6-bromopyridazin-3-yl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(4S,5R)-2-amino-4-(4-bromothiophen-2-yl)-5-(4-tert-butylphenyl)-1,5-dimethyl-4H-pyrimidin-6-one;N-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]methyl]methanesulfonamide;3-[6-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-pyridinyl]benzonitrile;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-benzylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(6-bromopyridazin-3-yl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(4S,5R)-2-amino-4-(4-bromothiophen-2-yl)-5-(4-tert-butylphenyl)-1,5-dimethyl-4H-pyrimidin-6-one;N-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]methyl]methanesulfonamide;3-[6-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-pyridinyl]benzonitrile;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-benzylbenzamide?
The IUPAC name of (6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(6-bromopyridazin-3-yl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(4S,5R)-2-amino-4-(4-bromothiophen-2-yl)-5-(4-tert-butylphenyl)-1,5-dimethyl-4H-pyrimidin-6-one;N-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]methyl]methanesulfonamide;3-[6-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-pyridinyl]benzonitrile;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-benzylbenzamide (CID 159288357) is (6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(6-bromopyridazin-3-yl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(4S,5R)-2-amino-4-(4-bromothiophen-2-yl)-5-(4-tert-butylphenyl)-1,5-dimethyl-4H-pyrimidin-6-one;N-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]methyl]methanesulfonamide;3-[6-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-pyridinyl]benzonitrile;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-benzylbenzamide.
What is the SMILES notation for (6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(6-bromopyridazin-3-yl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(4S,5R)-2-amino-4-(4-bromothiophen-2-yl)-5-(4-tert-butylphenyl)-1,5-dimethyl-4H-pyrimidin-6-one;N-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]methyl]methanesulfonamide;3-[6-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-pyridinyl]benzonitrile;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-benzylbenzamide?
The canonical SMILES for (6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(6-bromopyridazin-3-yl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(4S,5R)-2-amino-4-(4-bromothiophen-2-yl)-5-(4-tert-butylphenyl)-1,5-dimethyl-4H-pyrimidin-6-one;N-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]methyl]methanesulfonamide;3-[6-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-pyridinyl]benzonitrile;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-benzylbenzamide is CN1C(=O)C(C)(c2cccc(-c3cc(Cl)ccc3CNS(C)(=O)=O)c2)N=C1N.CN1C(=O)C(c2ccc3occc3c2)[C@@](C)(c2cc(-c3ccc(Br)nn3)cs2)N=C1N.CN1C(=O)C[C@@](C)(c2cccc(-c3cccc(C#N)c3)n2)N=C1N.CN1C(=O)[C@](C)(c2ccc(C(C)(C)C)cc2)[C@@H](c2cc(Br)cs2)N=C1N.NC1=NC(c2ccccc2)(c2ccccc2)C(=O)N1Cc1cccc(C(=O)NCc2ccccc2)c1.
What is the InChIKey of (6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(6-bromopyridazin-3-yl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(4S,5R)-2-amino-4-(4-bromothiophen-2-yl)-5-(4-tert-butylphenyl)-1,5-dimethyl-4H-pyrimidin-6-one;N-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]methyl]methanesulfonamide;3-[6-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-pyridinyl]benzonitrile;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-benzylbenzamide?
The InChIKey is KZUICMRRZQVUTF-KCZCSBDXSA-N. The full InChI is InChI=1S/C30H26N4O2.C22H18BrN5O2S.C20H24BrN3OS.C19H21ClN4O3S.C18H17N5O/c31-29-33-30(25-15-6-2-7-16-25,26-17-8-3-9-18-26)28(36)34(29)21-23-13-10-14-24(19-23)27(35)32-20-22-11-4-1-5-12-22;1-22(17-10-14(11-31-17)15-4-6-18(23)27-26-15)19(20(29)28(2)21(24)25-22)13-3-5-16-12(9-13)7-8-30-16;1-19(2,3)12-6-8-13(9-7-12)20(4)16(15-10-14(21)11-26-15)23-18(22)24(5)17(20)25;1-19(17(25)24(2)18(21)23-19)14-6-4-5-12(9-14)16-10-15(20)8-7-13(16)11-22-28(3,26)27;1-18(10-16(24)23(2)17(20)22-18)15-8-4-7-14(21-15)13-6-3-5-12(9-13)11-19/h1-19H,20-21H2,(H2,31,33)(H,32,35);3-11,19H,1-2H3,(H2,24,25);6-11,16H,1-5H3,(H2,22,23);4-10,22H,11H2,1-3H3,(H2,21,23);3-9H,10H2,1-2H3,(H2,20,22)/t;19?,22-;16-,20-;;18-/m.11.0/s1.
What are the key properties of (6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(6-bromopyridazin-3-yl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(4S,5R)-2-amino-4-(4-bromothiophen-2-yl)-5-(4-tert-butylphenyl)-1,5-dimethyl-4H-pyrimidin-6-one;N-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]methyl]methanesulfonamide;3-[6-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-pyridinyl]benzonitrile;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-benzylbenzamide?
(6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(6-bromopyridazin-3-yl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(4S,5R)-2-amino-4-(4-bromothiophen-2-yl)-5-(4-tert-butylphenyl)-1,5-dimethyl-4H-pyrimidin-6-one;N-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]methyl]methanesulfonamide;3-[6-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-pyridinyl]benzonitrile;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-benzylbenzamide has a molecular weight of 2145.65 g/mol, XLogP of 17.38, 19 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-amino-5-(1-benzofuran-5-yl)-6-[4-(6-bromopyridazin-3-yl)thiophen-2-yl]-3,6-dimethyl-5H-pyrimidin-4-one;(4S,5R)-2-amino-4-(4-bromothiophen-2-yl)-5-(4-tert-butylphenyl)-1,5-dimethyl-4H-pyrimidin-6-one;N-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]methyl]methanesulfonamide;3-[6-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-pyridinyl]benzonitrile;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-benzylbenzamide is sourced from PubChem (CID 159288357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).