2-amino-3-(3-butoxypropyl)-5,5-diphenylimidazol-4-one;2-amino-5-[4-(5-chloro-3-pyridinyl)thiophen-2-yl]-3,5-dimethylimidazol-4-one;(5R,6S)-2-amino-5-(4-cyclobutylphenyl)-6-(2,4-difluorophenyl)-3,6-dimethyl-5H-pyrimidin-4-one;(5R)-2-amino-5-[[(1S,3R)-3-(cyclopentylamino)cyclohexyl]methyl]-3-methyl-5-(2-phenylethyl)imidazol-4-one;5-[5-(2-amino-4-cyclopropyl-1-methyl-6-oxo-5H-pyrimidin-4-yl)thiophen-2-yl]-2-fluorobenzonitrile;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-3-methylthiophen-2-yl]benzonitrile

C119H134ClF3N22O7S3 — CID 161447568

IUPAC2-amino-3-(3-butoxypropyl)-5,5-diphenylimidazol-4-one;2-amino-5-[4-(5-chloro-3-pyridinyl)thiophen-2-yl]-3,5-dimethylimidazol-4-one;(5R,6S)-2-amino-5-(4-cyclobutylphenyl)-6-(2,4-difluorophenyl)-3,6-dimethyl-5H-pyrimidin-4-one;(5R)-2-amino-5-[[(1S,3R)-3-(cyclopentylamino)cyclohexyl]methyl]-3-methyl-5-(2-phenylethyl)imidazol-4-one;5-[5-(2-amino-4-cyclopropyl-1-methyl-6-oxo-5H-pyrimidin-4-yl)thiophen-2-yl]-2-fluorobenzonitrile;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-3-methylthiophen-2-yl]benzonitrile
SMILESCCCCOCCCN1C(=O)C(c2ccccc2)(c2ccccc2)N=C1N.CN1C(=O)C(C)(c2cc(-c3cncc(Cl)c3)cs2)N=C1N.CN1C(=O)CC(c2ccc(-c3ccc(F)c(C#N)c3)s2)(C2CC2)N=C1N.CN1C(=O)[C@@](CCc2ccccc2)(C[C@H]2CCC[C@@H](NC3CCCC3)C2)N=C1N.CN1C(=O)[C@H](c2ccc(C3CCC3)cc2)[C@@](C)(c2ccc(F)cc2F)N=C1N.Cc1cc([C@]2(C)CC(=O)N(C)C(N)=N2)sc1-c1cccc(C#N)c1
InChIInChI=1S/C24H36N4O.C22H23F2N3O.C22H27N3O2.C19H17FN4OS.C18H18N4OS.C14H13ClN4OS/c1-28-22(29)24(27-23(28)25,15-14-18-8-3-2-4-9-18)17-19-10-7-13-21(16-19)26-20-11-5-6-12-20;1-22(17-11-10-16(23)12-18(17)24)19(20(28)27(2)21(25)26-22)15-8-6-14(7-9-15)13-4-3-5-13;1-2-3-16-27-17-10-15-25-20(26)22(24-21(25)23,18-11-6-4-7-12-18)19-13-8-5-9-14-19;1-24-17(25)9-19(13-3-4-13,23-18(24)22)16-7-6-15(26-16)11-2-5-14(20)12(8-11)10-21;1-11-7-14(18(2)9-15(23)22(3)17(20)21-18)24-16(11)13-6-4-5-12(8-13)10-19;1-14(12(20)19(2)13(16)18-14)11-4-9(7-21-11)8-3-10(15)6-17-5-8/h2-4,8-9,19-21,26H,5-7,10-17H2,1H3,(H2,25,27);6-13,19H,3-5H2,1-2H3,(H2,25,26);4-9,11-14H,2-3,10,15-17H2,1H3,(H2,23,24);2,5-8,13H,3-4,9H2,1H3,(H2,22,23);4-8H,9H2,1-3H3,(H2,20,21);3-7H,1-2H3,(H2,16,18)/t19-,21+,24+;19-,22+;;;18-;/m00..0./s1
InChIKeyWACBJIGGCZULNN-WZCVQFMJSA-N
MW2173.18 g/mol
LogP19.60
Rot. Bonds26

About 2-amino-3-(3-butoxypropyl)-5,5-diphenylimidazol-4-one;2-amino-5-[4-(5-chloro-3-pyridinyl)thiophen-2-yl]-3,5-dimethylimidazol-4-one;(5R,6S)-2-amino-5-(4-cyclobutylphenyl)-6-(2,4-difluorophenyl)-3,6-dimethyl-5H-pyrimidin-4-one;(5R)-2-amino-5-[[(1S,3R)-3-(cyclopentylamino)cyclohexyl]methyl]-3-methyl-5-(2-phenylethyl)imidazol-4-one;5-[5-(2-amino-4-cyclopropyl-1-methyl-6-oxo-5H-pyrimidin-4-yl)thiophen-2-yl]-2-fluorobenzonitrile;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-3-methylthiophen-2-yl]benzonitrile

2-amino-3-(3-butoxypropyl)-5,5-diphenylimidazol-4-one;2-amino-5-[4-(5-chloro-3-pyridinyl)thiophen-2-yl]-3,5-dimethylimidazol-4-one;(5R,6S)-2-amino-5-(4-cyclobutylphenyl)-6-(2,4-difluorophenyl)-3,6-dimethyl-5H-pyrimidin-4-one;(5R)-2-amino-5-[[(1S,3R)-3-(cyclopentylamino)cyclohexyl]methyl]-3-methyl-5-(2-phenylethyl)imidazol-4-one;5-[5-(2-amino-4-cyclopropyl-1-methyl-6-oxo-5H-pyrimidin-4-yl)thiophen-2-yl]-2-fluorobenzonitrile;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-3-methylthiophen-2-yl]benzonitrile (PubChem CID 161447568) has the molecular formula C119H134ClF3N22O7S3 and a molecular weight of 2173.18 g/mol. Its IUPAC name is 2-amino-3-(3-butoxypropyl)-5,5-diphenylimidazol-4-one;2-amino-5-[4-(5-chloro-3-pyridinyl)thiophen-2-yl]-3,5-dimethylimidazol-4-one;(5R,6S)-2-amino-5-(4-cyclobutylphenyl)-6-(2,4-difluorophenyl)-3,6-dimethyl-5H-pyrimidin-4-one;(5R)-2-amino-5-[[(1S,3R)-3-(cyclopentylamino)cyclohexyl]methyl]-3-methyl-5-(2-phenylethyl)imidazol-4-one;5-[5-(2-amino-4-cyclopropyl-1-methyl-6-oxo-5H-pyrimidin-4-yl)thiophen-2-yl]-2-fluorobenzonitrile;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-3-methylthiophen-2-yl]benzonitrile.

Molecular Properties

Compound Name2-amino-3-(3-butoxypropyl)-5,5-diphenylimidazol-4-one;2-amino-5-[4-(5-chloro-3-pyridinyl)thiophen-2-yl]-3,5-dimethylimidazol-4-one;(5R,6S)-2-amino-5-(4-cyclobutylphenyl)-6-(2,4-difluorophenyl)-3,6-dimethyl-5H-pyrimidin-4-one;(5R)-2-amino-5-[[(1S,3R)-3-(cyclopentylamino)cyclohexyl]methyl]-3-methyl-5-(2-phenylethyl)imidazol-4-one;5-[5-(2-amino-4-cyclopropyl-1-methyl-6-oxo-5H-pyrimidin-4-yl)thiophen-2-yl]-2-fluorobenzonitrile;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-3-methylthiophen-2-yl]benzonitrile
PubChem CID161447568
Molecular FormulaC119H134ClF3N22O7S3
Molecular Weight2173.18 g/mol
Exact Mass2170.96
IUPAC Name2-amino-3-(3-butoxypropyl)-5,5-diphenylimidazol-4-one;2-amino-5-[4-(5-chloro-3-pyridinyl)thiophen-2-yl]-3,5-dimethylimidazol-4-one;(5R,6S)-2-amino-5-(4-cyclobutylphenyl)-6-(2,4-difluorophenyl)-3,6-dimethyl-5H-pyrimidin-4-one;(5R)-2-amino-5-[[(1S,3R)-3-(cyclopentylamino)cyclohexyl]methyl]-3-methyl-5-(2-phenylethyl)imidazol-4-one;5-[5-(2-amino-4-cyclopropyl-1-methyl-6-oxo-5H-pyrimidin-4-yl)thiophen-2-yl]-2-fluorobenzonitrile;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-3-methylthiophen-2-yl]benzonitrile
SMILESCCCCOCCCN1C(=O)C(c2ccccc2)(c2ccccc2)N=C1N.CN1C(=O)C(C)(c2cc(-c3cncc(Cl)c3)cs2)N=C1N.CN1C(=O)CC(c2ccc(-c3ccc(F)c(C#N)c3)s2)(C2CC2)N=C1N.CN1C(=O)[C@@](CCc2ccccc2)(C[C@H]2CCC[C@@H](NC3CCCC3)C2)N=C1N.CN1C(=O)[C@H](c2ccc(C3CCC3)cc2)[C@@](C)(c2ccc(F)cc2F)N=C1N.Cc1cc([C@]2(C)CC(=O)N(C)C(N)=N2)sc1-c1cccc(C#N)c1
InChIInChI=1S/C24H36N4O.C22H23F2N3O.C22H27N3O2.C19H17FN4OS.C18H18N4OS.C14H13ClN4OS/c1-28-22(29)24(27-23(28)25,15-14-18-8-3-2-4-9-18)17-19-10-7-13-21(16-19)26-20-11-5-6-12-20;1-22(17-11-10-16(23)12-18(17)24)19(20(28)27(2)21(25)26-22)15-8-6-14(7-9-15)13-4-3-5-13;1-2-3-16-27-17-10-15-25-20(26)22(24-21(25)23,18-11-6-4-7-12-18)19-13-8-5-9-14-19;1-24-17(25)9-19(13-3-4-13,23-18(24)22)16-7-6-15(26-16)11-2-5-14(20)12(8-11)10-21;1-11-7-14(18(2)9-15(23)22(3)17(20)21-18)24-16(11)13-6-4-5-12(8-13)10-19;1-14(12(20)19(2)13(16)18-14)11-4-9(7-21-11)8-3-10(15)6-17-5-8/h2-4,8-9,19-21,26H,5-7,10-17H2,1H3,(H2,25,27);6-13,19H,3-5H2,1-2H3,(H2,25,26);4-9,11-14H,2-3,10,15-17H2,1H3,(H2,23,24);2,5-8,13H,3-4,9H2,1H3,(H2,22,23);4-8H,9H2,1-3H3,(H2,20,21);3-7H,1-2H3,(H2,16,18)/t19-,21+,24+;19-,22+;;;18-;/m00..0./s1
InChIKeyWACBJIGGCZULNN-WZCVQFMJSA-N
XLogP19.60
TPSA433.87 Ų
H-Bond Donors7
H-Bond Acceptors26
Rotatable Bonds26
Heavy Atoms155
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002173.18
LogP ≤ 519.60
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-amino-3-(3-butoxypropyl)-5,5-diphenylimidazol-4-one;2-amino-5-[4-(5-chloro-3-pyridinyl)thiophen-2-yl]-3,5-dimethylimidazol-4-one;(5R,6S)-2-amino-5-(4-cyclobutylphenyl)-6-(2,4-difluorophenyl)-3,6-dimethyl-5H-pyrimidin-4-one;(5R)-2-amino-5-[[(1S,3R)-3-(cyclopentylamino)cyclohexyl]methyl]-3-methyl-5-(2-phenylethyl)imidazol-4-one;5-[5-(2-amino-4-cyclopropyl-1-methyl-6-oxo-5H-pyrimidin-4-yl)thiophen-2-yl]-2-fluorobenzonitrile;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-3-methylthiophen-2-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(3-butoxypropyl)-5,5-diphenylimidazol-4-one;2-amino-5-[4-(5-chloro-3-pyridinyl)thiophen-2-yl]-3,5-dimethylimidazol-4-one;(5R,6S)-2-amino-5-(4-cyclobutylphenyl)-6-(2,4-difluorophenyl)-3,6-dimethyl-5H-pyrimidin-4-one;(5R)-2-amino-5-[[(1S,3R)-3-(cyclopentylamino)cyclohexyl]methyl]-3-methyl-5-(2-phenylethyl)imidazol-4-one;5-[5-(2-amino-4-cyclopropyl-1-methyl-6-oxo-5H-pyrimidin-4-yl)thiophen-2-yl]-2-fluorobenzonitrile;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-3-methylthiophen-2-yl]benzonitrile?
The IUPAC name of 2-amino-3-(3-butoxypropyl)-5,5-diphenylimidazol-4-one;2-amino-5-[4-(5-chloro-3-pyridinyl)thiophen-2-yl]-3,5-dimethylimidazol-4-one;(5R,6S)-2-amino-5-(4-cyclobutylphenyl)-6-(2,4-difluorophenyl)-3,6-dimethyl-5H-pyrimidin-4-one;(5R)-2-amino-5-[[(1S,3R)-3-(cyclopentylamino)cyclohexyl]methyl]-3-methyl-5-(2-phenylethyl)imidazol-4-one;5-[5-(2-amino-4-cyclopropyl-1-methyl-6-oxo-5H-pyrimidin-4-yl)thiophen-2-yl]-2-fluorobenzonitrile;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-3-methylthiophen-2-yl]benzonitrile (CID 161447568) is 2-amino-3-(3-butoxypropyl)-5,5-diphenylimidazol-4-one;2-amino-5-[4-(5-chloro-3-pyridinyl)thiophen-2-yl]-3,5-dimethylimidazol-4-one;(5R,6S)-2-amino-5-(4-cyclobutylphenyl)-6-(2,4-difluorophenyl)-3,6-dimethyl-5H-pyrimidin-4-one;(5R)-2-amino-5-[[(1S,3R)-3-(cyclopentylamino)cyclohexyl]methyl]-3-methyl-5-(2-phenylethyl)imidazol-4-one;5-[5-(2-amino-4-cyclopropyl-1-methyl-6-oxo-5H-pyrimidin-4-yl)thiophen-2-yl]-2-fluorobenzonitrile;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-3-methylthiophen-2-yl]benzonitrile.
What is the SMILES notation for 2-amino-3-(3-butoxypropyl)-5,5-diphenylimidazol-4-one;2-amino-5-[4-(5-chloro-3-pyridinyl)thiophen-2-yl]-3,5-dimethylimidazol-4-one;(5R,6S)-2-amino-5-(4-cyclobutylphenyl)-6-(2,4-difluorophenyl)-3,6-dimethyl-5H-pyrimidin-4-one;(5R)-2-amino-5-[[(1S,3R)-3-(cyclopentylamino)cyclohexyl]methyl]-3-methyl-5-(2-phenylethyl)imidazol-4-one;5-[5-(2-amino-4-cyclopropyl-1-methyl-6-oxo-5H-pyrimidin-4-yl)thiophen-2-yl]-2-fluorobenzonitrile;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-3-methylthiophen-2-yl]benzonitrile?
The canonical SMILES for 2-amino-3-(3-butoxypropyl)-5,5-diphenylimidazol-4-one;2-amino-5-[4-(5-chloro-3-pyridinyl)thiophen-2-yl]-3,5-dimethylimidazol-4-one;(5R,6S)-2-amino-5-(4-cyclobutylphenyl)-6-(2,4-difluorophenyl)-3,6-dimethyl-5H-pyrimidin-4-one;(5R)-2-amino-5-[[(1S,3R)-3-(cyclopentylamino)cyclohexyl]methyl]-3-methyl-5-(2-phenylethyl)imidazol-4-one;5-[5-(2-amino-4-cyclopropyl-1-methyl-6-oxo-5H-pyrimidin-4-yl)thiophen-2-yl]-2-fluorobenzonitrile;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-3-methylthiophen-2-yl]benzonitrile is CCCCOCCCN1C(=O)C(c2ccccc2)(c2ccccc2)N=C1N.CN1C(=O)C(C)(c2cc(-c3cncc(Cl)c3)cs2)N=C1N.CN1C(=O)CC(c2ccc(-c3ccc(F)c(C#N)c3)s2)(C2CC2)N=C1N.CN1C(=O)[C@@](CCc2ccccc2)(C[C@H]2CCC[C@@H](NC3CCCC3)C2)N=C1N.CN1C(=O)[C@H](c2ccc(C3CCC3)cc2)[C@@](C)(c2ccc(F)cc2F)N=C1N.Cc1cc([C@]2(C)CC(=O)N(C)C(N)=N2)sc1-c1cccc(C#N)c1.
What is the InChIKey of 2-amino-3-(3-butoxypropyl)-5,5-diphenylimidazol-4-one;2-amino-5-[4-(5-chloro-3-pyridinyl)thiophen-2-yl]-3,5-dimethylimidazol-4-one;(5R,6S)-2-amino-5-(4-cyclobutylphenyl)-6-(2,4-difluorophenyl)-3,6-dimethyl-5H-pyrimidin-4-one;(5R)-2-amino-5-[[(1S,3R)-3-(cyclopentylamino)cyclohexyl]methyl]-3-methyl-5-(2-phenylethyl)imidazol-4-one;5-[5-(2-amino-4-cyclopropyl-1-methyl-6-oxo-5H-pyrimidin-4-yl)thiophen-2-yl]-2-fluorobenzonitrile;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-3-methylthiophen-2-yl]benzonitrile?
The InChIKey is WACBJIGGCZULNN-WZCVQFMJSA-N. The full InChI is InChI=1S/C24H36N4O.C22H23F2N3O.C22H27N3O2.C19H17FN4OS.C18H18N4OS.C14H13ClN4OS/c1-28-22(29)24(27-23(28)25,15-14-18-8-3-2-4-9-18)17-19-10-7-13-21(16-19)26-20-11-5-6-12-20;1-22(17-11-10-16(23)12-18(17)24)19(20(28)27(2)21(25)26-22)15-8-6-14(7-9-15)13-4-3-5-13;1-2-3-16-27-17-10-15-25-20(26)22(24-21(25)23,18-11-6-4-7-12-18)19-13-8-5-9-14-19;1-24-17(25)9-19(13-3-4-13,23-18(24)22)16-7-6-15(26-16)11-2-5-14(20)12(8-11)10-21;1-11-7-14(18(2)9-15(23)22(3)17(20)21-18)24-16(11)13-6-4-5-12(8-13)10-19;1-14(12(20)19(2)13(16)18-14)11-4-9(7-21-11)8-3-10(15)6-17-5-8/h2-4,8-9,19-21,26H,5-7,10-17H2,1H3,(H2,25,27);6-13,19H,3-5H2,1-2H3,(H2,25,26);4-9,11-14H,2-3,10,15-17H2,1H3,(H2,23,24);2,5-8,13H,3-4,9H2,1H3,(H2,22,23);4-8H,9H2,1-3H3,(H2,20,21);3-7H,1-2H3,(H2,16,18)/t19-,21+,24+;19-,22+;;;18-;/m00..0./s1.
What are the key properties of 2-amino-3-(3-butoxypropyl)-5,5-diphenylimidazol-4-one;2-amino-5-[4-(5-chloro-3-pyridinyl)thiophen-2-yl]-3,5-dimethylimidazol-4-one;(5R,6S)-2-amino-5-(4-cyclobutylphenyl)-6-(2,4-difluorophenyl)-3,6-dimethyl-5H-pyrimidin-4-one;(5R)-2-amino-5-[[(1S,3R)-3-(cyclopentylamino)cyclohexyl]methyl]-3-methyl-5-(2-phenylethyl)imidazol-4-one;5-[5-(2-amino-4-cyclopropyl-1-methyl-6-oxo-5H-pyrimidin-4-yl)thiophen-2-yl]-2-fluorobenzonitrile;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-3-methylthiophen-2-yl]benzonitrile?
2-amino-3-(3-butoxypropyl)-5,5-diphenylimidazol-4-one;2-amino-5-[4-(5-chloro-3-pyridinyl)thiophen-2-yl]-3,5-dimethylimidazol-4-one;(5R,6S)-2-amino-5-(4-cyclobutylphenyl)-6-(2,4-difluorophenyl)-3,6-dimethyl-5H-pyrimidin-4-one;(5R)-2-amino-5-[[(1S,3R)-3-(cyclopentylamino)cyclohexyl]methyl]-3-methyl-5-(2-phenylethyl)imidazol-4-one;5-[5-(2-amino-4-cyclopropyl-1-methyl-6-oxo-5H-pyrimidin-4-yl)thiophen-2-yl]-2-fluorobenzonitrile;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-3-methylthiophen-2-yl]benzonitrile has a molecular weight of 2173.18 g/mol, XLogP of 19.60, 26 rotatable bonds, 7 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(3-butoxypropyl)-5,5-diphenylimidazol-4-one;2-amino-5-[4-(5-chloro-3-pyridinyl)thiophen-2-yl]-3,5-dimethylimidazol-4-one;(5R,6S)-2-amino-5-(4-cyclobutylphenyl)-6-(2,4-difluorophenyl)-3,6-dimethyl-5H-pyrimidin-4-one;(5R)-2-amino-5-[[(1S,3R)-3-(cyclopentylamino)cyclohexyl]methyl]-3-methyl-5-(2-phenylethyl)imidazol-4-one;5-[5-(2-amino-4-cyclopropyl-1-methyl-6-oxo-5H-pyrimidin-4-yl)thiophen-2-yl]-2-fluorobenzonitrile;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-3-methylthiophen-2-yl]benzonitrile is sourced from PubChem (CID 161447568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).