(6S)-2-amino-6-(1-benzothiophen-5-yl)-6-methyl-3-(2-piperidin-1-ylethyl)-5H-pyrimidin-4-one;2-amino-3-[(2,4-dichlorophenyl)methyl]-5,5-diphenylimidazol-4-one;N-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]methyl]pyridine-4-carboxamide;3-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-[4-(2-oxo-4-phenylpyrrolidin-1-yl)phenyl]-5H-pyrimidin-4-yl]benzonitrile;2-amino-3-methyl-5-phenyl-5-[3-(pyridin-3-ylmethylamino)phenyl]imidazol-4-one

C117H113Cl3N22O7S — CID 159372048

IUPAC(6S)-2-amino-6-(1-benzothiophen-5-yl)-6-methyl-3-(2-piperidin-1-ylethyl)-5H-pyrimidin-4-one;2-amino-3-[(2,4-dichlorophenyl)methyl]-5,5-diphenylimidazol-4-one;N-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]methyl]pyridine-4-carboxamide;3-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-[4-(2-oxo-4-phenylpyrrolidin-1-yl)phenyl]-5H-pyrimidin-4-yl]benzonitrile;2-amino-3-methyl-5-phenyl-5-[3-(pyridin-3-ylmethylamino)phenyl]imidazol-4-one
SMILESCN1C(=O)C(C)(c2cccc(-c3cc(Cl)ccc3CNC(=O)c3ccncc3)c2)N=C1N.CN1C(=O)C(c2ccccc2)(c2cccc(NCc3cccnc3)c2)N=C1N.CN1C(=O)[C@@H](c2ccc(N3CC(c4ccccc4)CC3=O)cc2)[C@@](C)(c2cccc(C#N)c2)N=C1N.C[C@@]1(c2ccc3sccc3c2)CC(=O)N(CCN2CCCCC2)C(N)=N1.NC1=NC(c2ccccc2)(c2ccccc2)C(=O)N1Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C29H27N5O2.C24H22ClN5O2.C22H17Cl2N3O.C22H21N5O.C20H26N4OS/c1-29(23-10-6-7-19(15-23)17-30)26(27(36)33(2)28(31)32-29)21-11-13-24(14-12-21)34-18-22(16-25(34)35)20-8-4-3-5-9-20;1-24(22(32)30(2)23(26)29-24)18-5-3-4-16(12-18)20-13-19(25)7-6-17(20)14-28-21(31)15-8-10-27-11-9-15;23-18-12-11-15(19(24)13-18)14-27-20(28)22(26-21(27)25,16-7-3-1-4-8-16)17-9-5-2-6-10-17;1-27-20(28)22(26-21(27)23,17-8-3-2-4-9-17)18-10-5-11-19(13-18)25-15-16-7-6-12-24-14-16;1-20(16-5-6-17-15(13-16)7-12-26-17)14-18(25)24(19(21)22-20)11-10-23-8-3-2-4-9-23/h3-15,22,26H,16,18H2,1-2H3,(H2,31,32);3-13H,14H2,1-2H3,(H2,26,29)(H,28,31);1-13H,14H2,(H2,25,26);2-14,25H,15H2,1H3,(H2,23,26);5-7,12-13H,2-4,8-11,14H2,1H3,(H2,21,22)/t22?,26-,29-;;;;20-/m1...0/s1
InChIKeyLJWDSVOLSBXPDH-SVQKDARXSA-N
MW2077.76 g/mol
LogP17.67
Rot. Bonds22

About (6S)-2-amino-6-(1-benzothiophen-5-yl)-6-methyl-3-(2-piperidin-1-ylethyl)-5H-pyrimidin-4-one;2-amino-3-[(2,4-dichlorophenyl)methyl]-5,5-diphenylimidazol-4-one;N-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]methyl]pyridine-4-carboxamide;3-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-[4-(2-oxo-4-phenylpyrrolidin-1-yl)phenyl]-5H-pyrimidin-4-yl]benzonitrile;2-amino-3-methyl-5-phenyl-5-[3-(pyridin-3-ylmethylamino)phenyl]imidazol-4-one

(6S)-2-amino-6-(1-benzothiophen-5-yl)-6-methyl-3-(2-piperidin-1-ylethyl)-5H-pyrimidin-4-one;2-amino-3-[(2,4-dichlorophenyl)methyl]-5,5-diphenylimidazol-4-one;N-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]methyl]pyridine-4-carboxamide;3-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-[4-(2-oxo-4-phenylpyrrolidin-1-yl)phenyl]-5H-pyrimidin-4-yl]benzonitrile;2-amino-3-methyl-5-phenyl-5-[3-(pyridin-3-ylmethylamino)phenyl]imidazol-4-one (PubChem CID 159372048) has the molecular formula C117H113Cl3N22O7S and a molecular weight of 2077.76 g/mol. Its IUPAC name is (6S)-2-amino-6-(1-benzothiophen-5-yl)-6-methyl-3-(2-piperidin-1-ylethyl)-5H-pyrimidin-4-one;2-amino-3-[(2,4-dichlorophenyl)methyl]-5,5-diphenylimidazol-4-one;N-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]methyl]pyridine-4-carboxamide;3-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-[4-(2-oxo-4-phenylpyrrolidin-1-yl)phenyl]-5H-pyrimidin-4-yl]benzonitrile;2-amino-3-methyl-5-phenyl-5-[3-(pyridin-3-ylmethylamino)phenyl]imidazol-4-one.

Molecular Properties

Compound Name(6S)-2-amino-6-(1-benzothiophen-5-yl)-6-methyl-3-(2-piperidin-1-ylethyl)-5H-pyrimidin-4-one;2-amino-3-[(2,4-dichlorophenyl)methyl]-5,5-diphenylimidazol-4-one;N-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]methyl]pyridine-4-carboxamide;3-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-[4-(2-oxo-4-phenylpyrrolidin-1-yl)phenyl]-5H-pyrimidin-4-yl]benzonitrile;2-amino-3-methyl-5-phenyl-5-[3-(pyridin-3-ylmethylamino)phenyl]imidazol-4-one
PubChem CID159372048
Molecular FormulaC117H113Cl3N22O7S
Molecular Weight2077.76 g/mol
Exact Mass2074.79
IUPAC Name(6S)-2-amino-6-(1-benzothiophen-5-yl)-6-methyl-3-(2-piperidin-1-ylethyl)-5H-pyrimidin-4-one;2-amino-3-[(2,4-dichlorophenyl)methyl]-5,5-diphenylimidazol-4-one;N-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]methyl]pyridine-4-carboxamide;3-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-[4-(2-oxo-4-phenylpyrrolidin-1-yl)phenyl]-5H-pyrimidin-4-yl]benzonitrile;2-amino-3-methyl-5-phenyl-5-[3-(pyridin-3-ylmethylamino)phenyl]imidazol-4-one
SMILESCN1C(=O)C(C)(c2cccc(-c3cc(Cl)ccc3CNC(=O)c3ccncc3)c2)N=C1N.CN1C(=O)C(c2ccccc2)(c2cccc(NCc3cccnc3)c2)N=C1N.CN1C(=O)[C@@H](c2ccc(N3CC(c4ccccc4)CC3=O)cc2)[C@@](C)(c2cccc(C#N)c2)N=C1N.C[C@@]1(c2ccc3sccc3c2)CC(=O)N(CCN2CCCCC2)C(N)=N1.NC1=NC(c2ccccc2)(c2ccccc2)C(=O)N1Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C29H27N5O2.C24H22ClN5O2.C22H17Cl2N3O.C22H21N5O.C20H26N4OS/c1-29(23-10-6-7-19(15-23)17-30)26(27(36)33(2)28(31)32-29)21-11-13-24(14-12-21)34-18-22(16-25(34)35)20-8-4-3-5-9-20;1-24(22(32)30(2)23(26)29-24)18-5-3-4-16(12-18)20-13-19(25)7-6-17(20)14-28-21(31)15-8-10-27-11-9-15;23-18-12-11-15(19(24)13-18)14-27-20(28)22(26-21(27)25,16-7-3-1-4-8-16)17-9-5-2-6-10-17;1-27-20(28)22(26-21(27)23,17-8-3-2-4-9-17)18-10-5-11-19(13-18)25-15-16-7-6-12-24-14-16;1-20(16-5-6-17-15(13-16)7-12-26-17)14-18(25)24(19(21)22-20)11-10-23-8-3-2-4-9-23/h3-15,22,26H,16,18H2,1-2H3,(H2,31,32);3-13H,14H2,1-2H3,(H2,26,29)(H,28,31);1-13H,14H2,(H2,25,26);2-14,25H,15H2,1H3,(H2,23,26);5-7,12-13H,2-4,8-11,14H2,1H3,(H2,21,22)/t22?,26-,29-;;;;20-/m1...0/s1
InChIKeyLJWDSVOLSBXPDH-SVQKDARXSA-N
XLogP17.67
TPSA407.70 Ų
H-Bond Donors7
H-Bond Acceptors23
Rotatable Bonds22
Heavy Atoms150
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002077.76
LogP ≤ 517.67
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1023

Analyze (6S)-2-amino-6-(1-benzothiophen-5-yl)-6-methyl-3-(2-piperidin-1-ylethyl)-5H-pyrimidin-4-one;2-amino-3-[(2,4-dichlorophenyl)methyl]-5,5-diphenylimidazol-4-one;N-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]methyl]pyridine-4-carboxamide;3-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-[4-(2-oxo-4-phenylpyrrolidin-1-yl)phenyl]-5H-pyrimidin-4-yl]benzonitrile;2-amino-3-methyl-5-phenyl-5-[3-(pyridin-3-ylmethylamino)phenyl]imidazol-4-one with MolForge

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Related Compounds

(6S)-2-amino-6-(1-benzothiophen-5-yl)-6-methyl-3-(2-pyridin-4-ylethyl)-5H-pyrimidin-4-one;2-amino-5-[2-(3,5-dichlorophenyl)-4-pyridinyl]-3,5-dimethylimidazol-4-one;1-[4-[(4S,5R)-2-amino-4-(2,4-difluorophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]phenyl]cyclopropane-1-carbonitrile;N-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]methyl]-1H-indole-2-carboxamide;N-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]methyl]pyrimidine-5-carboxamide
CID 157535108
3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(3,5-dichlorophenyl)phenyl]-5-methylimidazol-4-one;(6S)-2-amino-6-(1-benzothiophen-5-yl)-3,6-dimethyl-5H-pyrimidin-4-one;N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-2-chloropyridine-4-carboxamide;N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-1-phenylmethanesulfonamide;2-amino-5-cyclopropyl-5-[3-(3,5-dichlorophenyl)phenyl]-3-methylimidazolidin-4-one
CID 158209963
(6S)-2-amino-6-(1-benzothiophen-5-yl)-6-methyl-3-(pyridin-4-ylmethyl)-5H-pyrimidin-4-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-3-cyclopentyl-5-cyclopropylimidazol-4-one;(5R)-2-amino-5-cyclopropyl-5-[3-(2-fluoro-3-pyridinyl)phenyl]-3-methylimidazol-4-one;3-[(4S,5S)-2-amino-1,4-dimethyl-5-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-6-oxo-5H-pyrimidin-4-yl]benzonitrile;3-[(4S,5R)-2-amino-1,4-dimethyl-5-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-6-oxo-5H-pyrimidin-4-yl]benzonitrile;5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-phenylsulfanyl-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile;1-[4-(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)butyl]-3-ethylurea
CID 158556948
(5R,6S)-2-amino-5-cyclopropyl-3,6-dimethyl-6-(5-pyridin-3-ylthiophen-2-yl)-5H-pyrimidin-4-one;5-[(4S,5R)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophene-3-carbonitrile;2-amino-3,5-dimethyl-5-[3-(5-methyl-3-pyridinyl)phenyl]imidazol-4-one;N-[3-[(2-amino-5,5-diphenyl-4H-imidazol-3-yl)methyl]phenyl]-3-fluorobenzamide;N-[4-(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)butyl]-3-chlorobenzamide
CID 160746628

Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-6-(1-benzothiophen-5-yl)-6-methyl-3-(2-piperidin-1-ylethyl)-5H-pyrimidin-4-one;2-amino-3-[(2,4-dichlorophenyl)methyl]-5,5-diphenylimidazol-4-one;N-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]methyl]pyridine-4-carboxamide;3-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-[4-(2-oxo-4-phenylpyrrolidin-1-yl)phenyl]-5H-pyrimidin-4-yl]benzonitrile;2-amino-3-methyl-5-phenyl-5-[3-(pyridin-3-ylmethylamino)phenyl]imidazol-4-one?
The IUPAC name of (6S)-2-amino-6-(1-benzothiophen-5-yl)-6-methyl-3-(2-piperidin-1-ylethyl)-5H-pyrimidin-4-one;2-amino-3-[(2,4-dichlorophenyl)methyl]-5,5-diphenylimidazol-4-one;N-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]methyl]pyridine-4-carboxamide;3-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-[4-(2-oxo-4-phenylpyrrolidin-1-yl)phenyl]-5H-pyrimidin-4-yl]benzonitrile;2-amino-3-methyl-5-phenyl-5-[3-(pyridin-3-ylmethylamino)phenyl]imidazol-4-one (CID 159372048) is (6S)-2-amino-6-(1-benzothiophen-5-yl)-6-methyl-3-(2-piperidin-1-ylethyl)-5H-pyrimidin-4-one;2-amino-3-[(2,4-dichlorophenyl)methyl]-5,5-diphenylimidazol-4-one;N-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]methyl]pyridine-4-carboxamide;3-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-[4-(2-oxo-4-phenylpyrrolidin-1-yl)phenyl]-5H-pyrimidin-4-yl]benzonitrile;2-amino-3-methyl-5-phenyl-5-[3-(pyridin-3-ylmethylamino)phenyl]imidazol-4-one.
What is the SMILES notation for (6S)-2-amino-6-(1-benzothiophen-5-yl)-6-methyl-3-(2-piperidin-1-ylethyl)-5H-pyrimidin-4-one;2-amino-3-[(2,4-dichlorophenyl)methyl]-5,5-diphenylimidazol-4-one;N-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]methyl]pyridine-4-carboxamide;3-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-[4-(2-oxo-4-phenylpyrrolidin-1-yl)phenyl]-5H-pyrimidin-4-yl]benzonitrile;2-amino-3-methyl-5-phenyl-5-[3-(pyridin-3-ylmethylamino)phenyl]imidazol-4-one?
The canonical SMILES for (6S)-2-amino-6-(1-benzothiophen-5-yl)-6-methyl-3-(2-piperidin-1-ylethyl)-5H-pyrimidin-4-one;2-amino-3-[(2,4-dichlorophenyl)methyl]-5,5-diphenylimidazol-4-one;N-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]methyl]pyridine-4-carboxamide;3-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-[4-(2-oxo-4-phenylpyrrolidin-1-yl)phenyl]-5H-pyrimidin-4-yl]benzonitrile;2-amino-3-methyl-5-phenyl-5-[3-(pyridin-3-ylmethylamino)phenyl]imidazol-4-one is CN1C(=O)C(C)(c2cccc(-c3cc(Cl)ccc3CNC(=O)c3ccncc3)c2)N=C1N.CN1C(=O)C(c2ccccc2)(c2cccc(NCc3cccnc3)c2)N=C1N.CN1C(=O)[C@@H](c2ccc(N3CC(c4ccccc4)CC3=O)cc2)[C@@](C)(c2cccc(C#N)c2)N=C1N.C[C@@]1(c2ccc3sccc3c2)CC(=O)N(CCN2CCCCC2)C(N)=N1.NC1=NC(c2ccccc2)(c2ccccc2)C(=O)N1Cc1ccc(Cl)cc1Cl.
What is the InChIKey of (6S)-2-amino-6-(1-benzothiophen-5-yl)-6-methyl-3-(2-piperidin-1-ylethyl)-5H-pyrimidin-4-one;2-amino-3-[(2,4-dichlorophenyl)methyl]-5,5-diphenylimidazol-4-one;N-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]methyl]pyridine-4-carboxamide;3-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-[4-(2-oxo-4-phenylpyrrolidin-1-yl)phenyl]-5H-pyrimidin-4-yl]benzonitrile;2-amino-3-methyl-5-phenyl-5-[3-(pyridin-3-ylmethylamino)phenyl]imidazol-4-one?
The InChIKey is LJWDSVOLSBXPDH-SVQKDARXSA-N. The full InChI is InChI=1S/C29H27N5O2.C24H22ClN5O2.C22H17Cl2N3O.C22H21N5O.C20H26N4OS/c1-29(23-10-6-7-19(15-23)17-30)26(27(36)33(2)28(31)32-29)21-11-13-24(14-12-21)34-18-22(16-25(34)35)20-8-4-3-5-9-20;1-24(22(32)30(2)23(26)29-24)18-5-3-4-16(12-18)20-13-19(25)7-6-17(20)14-28-21(31)15-8-10-27-11-9-15;23-18-12-11-15(19(24)13-18)14-27-20(28)22(26-21(27)25,16-7-3-1-4-8-16)17-9-5-2-6-10-17;1-27-20(28)22(26-21(27)23,17-8-3-2-4-9-17)18-10-5-11-19(13-18)25-15-16-7-6-12-24-14-16;1-20(16-5-6-17-15(13-16)7-12-26-17)14-18(25)24(19(21)22-20)11-10-23-8-3-2-4-9-23/h3-15,22,26H,16,18H2,1-2H3,(H2,31,32);3-13H,14H2,1-2H3,(H2,26,29)(H,28,31);1-13H,14H2,(H2,25,26);2-14,25H,15H2,1H3,(H2,23,26);5-7,12-13H,2-4,8-11,14H2,1H3,(H2,21,22)/t22?,26-,29-;;;;20-/m1...0/s1.
What are the key properties of (6S)-2-amino-6-(1-benzothiophen-5-yl)-6-methyl-3-(2-piperidin-1-ylethyl)-5H-pyrimidin-4-one;2-amino-3-[(2,4-dichlorophenyl)methyl]-5,5-diphenylimidazol-4-one;N-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]methyl]pyridine-4-carboxamide;3-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-[4-(2-oxo-4-phenylpyrrolidin-1-yl)phenyl]-5H-pyrimidin-4-yl]benzonitrile;2-amino-3-methyl-5-phenyl-5-[3-(pyridin-3-ylmethylamino)phenyl]imidazol-4-one?
(6S)-2-amino-6-(1-benzothiophen-5-yl)-6-methyl-3-(2-piperidin-1-ylethyl)-5H-pyrimidin-4-one;2-amino-3-[(2,4-dichlorophenyl)methyl]-5,5-diphenylimidazol-4-one;N-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]methyl]pyridine-4-carboxamide;3-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-[4-(2-oxo-4-phenylpyrrolidin-1-yl)phenyl]-5H-pyrimidin-4-yl]benzonitrile;2-amino-3-methyl-5-phenyl-5-[3-(pyridin-3-ylmethylamino)phenyl]imidazol-4-one has a molecular weight of 2077.76 g/mol, XLogP of 17.67, 22 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-amino-6-(1-benzothiophen-5-yl)-6-methyl-3-(2-piperidin-1-ylethyl)-5H-pyrimidin-4-one;2-amino-3-[(2,4-dichlorophenyl)methyl]-5,5-diphenylimidazol-4-one;N-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-chlorophenyl]methyl]pyridine-4-carboxamide;3-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-[4-(2-oxo-4-phenylpyrrolidin-1-yl)phenyl]-5H-pyrimidin-4-yl]benzonitrile;2-amino-3-methyl-5-phenyl-5-[3-(pyridin-3-ylmethylamino)phenyl]imidazol-4-one is sourced from PubChem (CID 159372048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).