3-[5-[(4S)-2-amino-5-(4-cyclopropylphenyl)-1-methyl-6-oxo-4,5-dihydropyrimidin-4-yl]thiophen-3-yl]benzonitrile;(5S,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-3,6-dimethyl-6-thiophen-2-yl-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-3,6-dimethyl-6-thiophen-2-yl-5H-pyrimidin-4-one;2-amino-3,5-dimethyl-5-(1-methylbenzimidazol-5-yl)imidazol-4-one;N-[4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide;1-[3-(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)propyl]-3-(2-methylphenyl)urea

C127H127F4N25O10S4 — CID 158550111

IUPAC3-[5-[(4S)-2-amino-5-(4-cyclopropylphenyl)-1-methyl-6-oxo-4,5-dihydropyrimidin-4-yl]thiophen-3-yl]benzonitrile;(5S,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-3,6-dimethyl-6-thiophen-2-yl-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-3,6-dimethyl-6-thiophen-2-yl-5H-pyrimidin-4-one;2-amino-3,5-dimethyl-5-(1-methylbenzimidazol-5-yl)imidazol-4-one;N-[4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide;1-[3-(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)propyl]-3-(2-methylphenyl)urea
SMILESCN1C(=O)C(C)(c2ccc3c(c2)ncn3C)N=C1N.CN1C(=O)C(c2ccc(C3CC3)cc2)[C@@H](c2cc(-c3cccc(C#N)c3)cs2)N=C1N.CN1C(=O)[C@@H](c2ccc(C(C)(F)F)cc2)[C@@](C)(c2cccs2)N=C1N.CN1C(=O)[C@H](c2ccc(C(C)(F)F)cc2)[C@@](C)(c2cccs2)N=C1N.Cc1ccccc1NC(=O)NCCCN1C(=O)C(c2ccccc2)(c2ccccc2)N=C1N.Cc1noc(C)c1S(=O)(=O)Nc1ccc(CN2C(=O)C(c3ccccc3)(c3ccccc3)N=C2N)cc1
InChIInChI=1S/C27H25N5O4S.C26H27N5O2.C25H22N4OS.2C18H19F2N3OS.C13H15N5O/c1-18-24(19(2)36-30-18)37(34,35)31-23-15-13-20(14-16-23)17-32-25(33)27(29-26(32)28,21-9-5-3-6-10-21)22-11-7-4-8-12-22;1-19-11-8-9-16-22(19)29-25(33)28-17-10-18-31-23(32)26(30-24(31)27,20-12-4-2-5-13-20)21-14-6-3-7-15-21;1-29-24(30)22(18-9-7-17(8-10-18)16-5-6-16)23(28-25(29)27)21-12-20(14-31-21)19-4-2-3-15(11-19)13-26;2*1-17(13-5-4-10-25-13)14(15(24)23(3)16(21)22-17)11-6-8-12(9-7-11)18(2,19)20;1-13(11(19)18(3)12(14)16-13)8-4-5-10-9(6-8)15-7-17(10)2/h3-16,31H,17H2,1-2H3,(H2,28,29);2-9,11-16H,10,17-18H2,1H3,(H2,27,30)(H2,28,29,33);2-4,7-12,14,16,22-23H,5-6H2,1H3,(H2,27,28);2*4-10,14H,1-3H3,(H2,21,22);4-7H,1-3H3,(H2,14,16)/t;;22?,23-;14-,17+;14-,17-;/m..101./s1
InChIKeyHPPMKKJJNCSODI-XTUUJYKOSA-N
MW2367.84 g/mol
LogP19.94
Rot. Bonds25

About 3-[5-[(4S)-2-amino-5-(4-cyclopropylphenyl)-1-methyl-6-oxo-4,5-dihydropyrimidin-4-yl]thiophen-3-yl]benzonitrile;(5S,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-3,6-dimethyl-6-thiophen-2-yl-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-3,6-dimethyl-6-thiophen-2-yl-5H-pyrimidin-4-one;2-amino-3,5-dimethyl-5-(1-methylbenzimidazol-5-yl)imidazol-4-one;N-[4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide;1-[3-(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)propyl]-3-(2-methylphenyl)urea

3-[5-[(4S)-2-amino-5-(4-cyclopropylphenyl)-1-methyl-6-oxo-4,5-dihydropyrimidin-4-yl]thiophen-3-yl]benzonitrile;(5S,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-3,6-dimethyl-6-thiophen-2-yl-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-3,6-dimethyl-6-thiophen-2-yl-5H-pyrimidin-4-one;2-amino-3,5-dimethyl-5-(1-methylbenzimidazol-5-yl)imidazol-4-one;N-[4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide;1-[3-(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)propyl]-3-(2-methylphenyl)urea (PubChem CID 158550111) has the molecular formula C127H127F4N25O10S4 and a molecular weight of 2367.84 g/mol. Its IUPAC name is 3-[5-[(4S)-2-amino-5-(4-cyclopropylphenyl)-1-methyl-6-oxo-4,5-dihydropyrimidin-4-yl]thiophen-3-yl]benzonitrile;(5S,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-3,6-dimethyl-6-thiophen-2-yl-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-3,6-dimethyl-6-thiophen-2-yl-5H-pyrimidin-4-one;2-amino-3,5-dimethyl-5-(1-methylbenzimidazol-5-yl)imidazol-4-one;N-[4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide;1-[3-(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)propyl]-3-(2-methylphenyl)urea.

Molecular Properties

Compound Name3-[5-[(4S)-2-amino-5-(4-cyclopropylphenyl)-1-methyl-6-oxo-4,5-dihydropyrimidin-4-yl]thiophen-3-yl]benzonitrile;(5S,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-3,6-dimethyl-6-thiophen-2-yl-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-3,6-dimethyl-6-thiophen-2-yl-5H-pyrimidin-4-one;2-amino-3,5-dimethyl-5-(1-methylbenzimidazol-5-yl)imidazol-4-one;N-[4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide;1-[3-(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)propyl]-3-(2-methylphenyl)urea
PubChem CID158550111
Molecular FormulaC127H127F4N25O10S4
Molecular Weight2367.84 g/mol
Exact Mass2365.90
IUPAC Name3-[5-[(4S)-2-amino-5-(4-cyclopropylphenyl)-1-methyl-6-oxo-4,5-dihydropyrimidin-4-yl]thiophen-3-yl]benzonitrile;(5S,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-3,6-dimethyl-6-thiophen-2-yl-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-3,6-dimethyl-6-thiophen-2-yl-5H-pyrimidin-4-one;2-amino-3,5-dimethyl-5-(1-methylbenzimidazol-5-yl)imidazol-4-one;N-[4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide;1-[3-(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)propyl]-3-(2-methylphenyl)urea
SMILESCN1C(=O)C(C)(c2ccc3c(c2)ncn3C)N=C1N.CN1C(=O)C(c2ccc(C3CC3)cc2)[C@@H](c2cc(-c3cccc(C#N)c3)cs2)N=C1N.CN1C(=O)[C@@H](c2ccc(C(C)(F)F)cc2)[C@@](C)(c2cccs2)N=C1N.CN1C(=O)[C@H](c2ccc(C(C)(F)F)cc2)[C@@](C)(c2cccs2)N=C1N.Cc1ccccc1NC(=O)NCCCN1C(=O)C(c2ccccc2)(c2ccccc2)N=C1N.Cc1noc(C)c1S(=O)(=O)Nc1ccc(CN2C(=O)C(c3ccccc3)(c3ccccc3)N=C2N)cc1
InChIInChI=1S/C27H25N5O4S.C26H27N5O2.C25H22N4OS.2C18H19F2N3OS.C13H15N5O/c1-18-24(19(2)36-30-18)37(34,35)31-23-15-13-20(14-16-23)17-32-25(33)27(29-26(32)28,21-9-5-3-6-10-21)22-11-7-4-8-12-22;1-19-11-8-9-16-22(19)29-25(33)28-17-10-18-31-23(32)26(30-24(31)27,20-12-4-2-5-13-20)21-14-6-3-7-15-21;1-29-24(30)22(18-9-7-17(8-10-18)16-5-6-16)23(28-25(29)27)21-12-20(14-31-21)19-4-2-3-15(11-19)13-26;2*1-17(13-5-4-10-25-13)14(15(24)23(3)16(21)22-17)11-6-8-12(9-7-11)18(2,19)20;1-13(11(19)18(3)12(14)16-13)8-4-5-10-9(6-8)15-7-17(10)2/h3-16,31H,17H2,1-2H3,(H2,28,29);2-9,11-16H,10,17-18H2,1H3,(H2,27,30)(H2,28,29,33);2-4,7-12,14,16,22-23H,5-6H2,1H3,(H2,27,28);2*4-10,14H,1-3H3,(H2,21,22);4-7H,1-3H3,(H2,14,16)/t;;22?,23-;14-,17+;14-,17-;/m..101./s1
InChIKeyHPPMKKJJNCSODI-XTUUJYKOSA-N
XLogP19.94
TPSA507.08 Ų
H-Bond Donors9
H-Bond Acceptors29
Rotatable Bonds25
Heavy Atoms170
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002367.84
LogP ≤ 519.94
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

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

Analyze 3-[5-[(4S)-2-amino-5-(4-cyclopropylphenyl)-1-methyl-6-oxo-4,5-dihydropyrimidin-4-yl]thiophen-3-yl]benzonitrile;(5S,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-3,6-dimethyl-6-thiophen-2-yl-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-3,6-dimethyl-6-thiophen-2-yl-5H-pyrimidin-4-one;2-amino-3,5-dimethyl-5-(1-methylbenzimidazol-5-yl)imidazol-4-one;N-[4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide;1-[3-(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)propyl]-3-(2-methylphenyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4S)-2-amino-5-(4-cyclopropylphenyl)-1-methyl-6-oxo-4,5-dihydropyrimidin-4-yl]thiophen-3-yl]benzonitrile;(5S,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-3,6-dimethyl-6-thiophen-2-yl-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-3,6-dimethyl-6-thiophen-2-yl-5H-pyrimidin-4-one;2-amino-3,5-dimethyl-5-(1-methylbenzimidazol-5-yl)imidazol-4-one;N-[4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide;1-[3-(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)propyl]-3-(2-methylphenyl)urea?
The IUPAC name of 3-[5-[(4S)-2-amino-5-(4-cyclopropylphenyl)-1-methyl-6-oxo-4,5-dihydropyrimidin-4-yl]thiophen-3-yl]benzonitrile;(5S,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-3,6-dimethyl-6-thiophen-2-yl-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-3,6-dimethyl-6-thiophen-2-yl-5H-pyrimidin-4-one;2-amino-3,5-dimethyl-5-(1-methylbenzimidazol-5-yl)imidazol-4-one;N-[4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide;1-[3-(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)propyl]-3-(2-methylphenyl)urea (CID 158550111) is 3-[5-[(4S)-2-amino-5-(4-cyclopropylphenyl)-1-methyl-6-oxo-4,5-dihydropyrimidin-4-yl]thiophen-3-yl]benzonitrile;(5S,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-3,6-dimethyl-6-thiophen-2-yl-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-3,6-dimethyl-6-thiophen-2-yl-5H-pyrimidin-4-one;2-amino-3,5-dimethyl-5-(1-methylbenzimidazol-5-yl)imidazol-4-one;N-[4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide;1-[3-(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)propyl]-3-(2-methylphenyl)urea.
What is the SMILES notation for 3-[5-[(4S)-2-amino-5-(4-cyclopropylphenyl)-1-methyl-6-oxo-4,5-dihydropyrimidin-4-yl]thiophen-3-yl]benzonitrile;(5S,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-3,6-dimethyl-6-thiophen-2-yl-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-3,6-dimethyl-6-thiophen-2-yl-5H-pyrimidin-4-one;2-amino-3,5-dimethyl-5-(1-methylbenzimidazol-5-yl)imidazol-4-one;N-[4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide;1-[3-(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)propyl]-3-(2-methylphenyl)urea?
The canonical SMILES for 3-[5-[(4S)-2-amino-5-(4-cyclopropylphenyl)-1-methyl-6-oxo-4,5-dihydropyrimidin-4-yl]thiophen-3-yl]benzonitrile;(5S,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-3,6-dimethyl-6-thiophen-2-yl-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-3,6-dimethyl-6-thiophen-2-yl-5H-pyrimidin-4-one;2-amino-3,5-dimethyl-5-(1-methylbenzimidazol-5-yl)imidazol-4-one;N-[4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide;1-[3-(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)propyl]-3-(2-methylphenyl)urea is CN1C(=O)C(C)(c2ccc3c(c2)ncn3C)N=C1N.CN1C(=O)C(c2ccc(C3CC3)cc2)[C@@H](c2cc(-c3cccc(C#N)c3)cs2)N=C1N.CN1C(=O)[C@@H](c2ccc(C(C)(F)F)cc2)[C@@](C)(c2cccs2)N=C1N.CN1C(=O)[C@H](c2ccc(C(C)(F)F)cc2)[C@@](C)(c2cccs2)N=C1N.Cc1ccccc1NC(=O)NCCCN1C(=O)C(c2ccccc2)(c2ccccc2)N=C1N.Cc1noc(C)c1S(=O)(=O)Nc1ccc(CN2C(=O)C(c3ccccc3)(c3ccccc3)N=C2N)cc1.
What is the InChIKey of 3-[5-[(4S)-2-amino-5-(4-cyclopropylphenyl)-1-methyl-6-oxo-4,5-dihydropyrimidin-4-yl]thiophen-3-yl]benzonitrile;(5S,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-3,6-dimethyl-6-thiophen-2-yl-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-3,6-dimethyl-6-thiophen-2-yl-5H-pyrimidin-4-one;2-amino-3,5-dimethyl-5-(1-methylbenzimidazol-5-yl)imidazol-4-one;N-[4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide;1-[3-(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)propyl]-3-(2-methylphenyl)urea?
The InChIKey is HPPMKKJJNCSODI-XTUUJYKOSA-N. The full InChI is InChI=1S/C27H25N5O4S.C26H27N5O2.C25H22N4OS.2C18H19F2N3OS.C13H15N5O/c1-18-24(19(2)36-30-18)37(34,35)31-23-15-13-20(14-16-23)17-32-25(33)27(29-26(32)28,21-9-5-3-6-10-21)22-11-7-4-8-12-22;1-19-11-8-9-16-22(19)29-25(33)28-17-10-18-31-23(32)26(30-24(31)27,20-12-4-2-5-13-20)21-14-6-3-7-15-21;1-29-24(30)22(18-9-7-17(8-10-18)16-5-6-16)23(28-25(29)27)21-12-20(14-31-21)19-4-2-3-15(11-19)13-26;2*1-17(13-5-4-10-25-13)14(15(24)23(3)16(21)22-17)11-6-8-12(9-7-11)18(2,19)20;1-13(11(19)18(3)12(14)16-13)8-4-5-10-9(6-8)15-7-17(10)2/h3-16,31H,17H2,1-2H3,(H2,28,29);2-9,11-16H,10,17-18H2,1H3,(H2,27,30)(H2,28,29,33);2-4,7-12,14,16,22-23H,5-6H2,1H3,(H2,27,28);2*4-10,14H,1-3H3,(H2,21,22);4-7H,1-3H3,(H2,14,16)/t;;22?,23-;14-,17+;14-,17-;/m..101./s1.
What are the key properties of 3-[5-[(4S)-2-amino-5-(4-cyclopropylphenyl)-1-methyl-6-oxo-4,5-dihydropyrimidin-4-yl]thiophen-3-yl]benzonitrile;(5S,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-3,6-dimethyl-6-thiophen-2-yl-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-3,6-dimethyl-6-thiophen-2-yl-5H-pyrimidin-4-one;2-amino-3,5-dimethyl-5-(1-methylbenzimidazol-5-yl)imidazol-4-one;N-[4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide;1-[3-(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)propyl]-3-(2-methylphenyl)urea?
3-[5-[(4S)-2-amino-5-(4-cyclopropylphenyl)-1-methyl-6-oxo-4,5-dihydropyrimidin-4-yl]thiophen-3-yl]benzonitrile;(5S,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-3,6-dimethyl-6-thiophen-2-yl-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-3,6-dimethyl-6-thiophen-2-yl-5H-pyrimidin-4-one;2-amino-3,5-dimethyl-5-(1-methylbenzimidazol-5-yl)imidazol-4-one;N-[4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide;1-[3-(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)propyl]-3-(2-methylphenyl)urea has a molecular weight of 2367.84 g/mol, XLogP of 19.94, 25 rotatable bonds, 9 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4S)-2-amino-5-(4-cyclopropylphenyl)-1-methyl-6-oxo-4,5-dihydropyrimidin-4-yl]thiophen-3-yl]benzonitrile;(5S,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-3,6-dimethyl-6-thiophen-2-yl-5H-pyrimidin-4-one;(5R,6S)-2-amino-5-[4-(1,1-difluoroethyl)phenyl]-3,6-dimethyl-6-thiophen-2-yl-5H-pyrimidin-4-one;2-amino-3,5-dimethyl-5-(1-methylbenzimidazol-5-yl)imidazol-4-one;N-[4-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide;1-[3-(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)propyl]-3-(2-methylphenyl)urea is sourced from PubChem (CID 158550111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).