(5R,6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-(1-methylindazol-6-yl)-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-5-[3-(1-methylpyrazol-4-yl)propyl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;4-[2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-benzothiophen-7-yl]-2-chlorobenzonitrile;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]furan-2-yl]benzonitrile;N-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-3-methylbutanamide

C113H116ClN23O7S2 — CID 161057496

IUPAC(5R,6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-(1-methylindazol-6-yl)-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-5-[3-(1-methylpyrazol-4-yl)propyl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;4-[2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-benzothiophen-7-yl]-2-chlorobenzonitrile;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]furan-2-yl]benzonitrile;N-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1cccc(CN2C(=O)C(c3ccccc3)(c3ccccc3)N=C2N)c1.CN1C(=O)C(CCCc2cnn(C)c2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.CN1C(=O)C[C@@](C)(c2cc3cccc(-c4ccc(C#N)c(Cl)c4)c3s2)N=C1N.CN1C(=O)C[C@@](C)(c2ccc(-c3cccc(C#N)c3)o2)N=C1N.CN1C(=O)[C@H](c2ccc(C(C)(C)C)cc2)[C@@](C)(c2ccc3cnn(C)c3c2)N=C1N
InChIInChI=1S/C27H28N4O2.C24H26N6OS.C24H29N5O.C21H17ClN4OS.C17H16N4O2/c1-19(2)16-24(32)29-23-15-9-10-20(17-23)18-31-25(33)27(30-26(31)28,21-11-5-3-6-12-21)22-13-7-4-8-14-22;1-24(21-11-19(15-32-21)18-8-4-6-16(10-18)12-25)20(22(31)30(3)23(26)28-24)9-5-7-17-13-27-29(2)14-17;1-23(2,3)17-10-7-15(8-11-17)20-21(30)28(5)22(25)27-24(20,4)18-12-9-16-14-26-29(6)19(16)13-18;1-21(10-18(27)26(2)20(24)25-21)17-9-13-4-3-5-15(19(13)28-17)12-6-7-14(11-23)16(22)8-12;1-17(9-15(22)21(2)16(19)20-17)14-7-6-13(23-14)12-5-3-4-11(8-12)10-18/h3-15,17,19H,16,18H2,1-2H3,(H2,28,30)(H,29,32);4,6,8,10-11,13-15,20H,5,7,9H2,1-3H3,(H2,26,28);7-14,20H,1-6H3,(H2,25,27);3-9H,10H2,1-2H3,(H2,24,25);3-8H,9H2,1-2H3,(H2,19,20)/t;20?,24-;20-,24+;21-;17-/m.0000/s1
InChIKeyUCYHPAUEEPTWEO-PGMHFFSNSA-N
MW2007.91 g/mol
LogP18.29
Rot. Bonds19

About (5R,6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-(1-methylindazol-6-yl)-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-5-[3-(1-methylpyrazol-4-yl)propyl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;4-[2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-benzothiophen-7-yl]-2-chlorobenzonitrile;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]furan-2-yl]benzonitrile;N-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-3-methylbutanamide

(5R,6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-(1-methylindazol-6-yl)-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-5-[3-(1-methylpyrazol-4-yl)propyl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;4-[2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-benzothiophen-7-yl]-2-chlorobenzonitrile;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]furan-2-yl]benzonitrile;N-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-3-methylbutanamide (PubChem CID 161057496) has the molecular formula C113H116ClN23O7S2 and a molecular weight of 2007.91 g/mol. Its IUPAC name is (5R,6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-(1-methylindazol-6-yl)-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-5-[3-(1-methylpyrazol-4-yl)propyl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;4-[2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-benzothiophen-7-yl]-2-chlorobenzonitrile;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]furan-2-yl]benzonitrile;N-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-3-methylbutanamide.

Molecular Properties

Compound Name(5R,6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-(1-methylindazol-6-yl)-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-5-[3-(1-methylpyrazol-4-yl)propyl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;4-[2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-benzothiophen-7-yl]-2-chlorobenzonitrile;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]furan-2-yl]benzonitrile;N-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-3-methylbutanamide
PubChem CID161057496
Molecular FormulaC113H116ClN23O7S2
Molecular Weight2007.91 g/mol
Exact Mass2005.86
IUPAC Name(5R,6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-(1-methylindazol-6-yl)-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-5-[3-(1-methylpyrazol-4-yl)propyl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;4-[2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-benzothiophen-7-yl]-2-chlorobenzonitrile;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]furan-2-yl]benzonitrile;N-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1cccc(CN2C(=O)C(c3ccccc3)(c3ccccc3)N=C2N)c1.CN1C(=O)C(CCCc2cnn(C)c2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.CN1C(=O)C[C@@](C)(c2cc3cccc(-c4ccc(C#N)c(Cl)c4)c3s2)N=C1N.CN1C(=O)C[C@@](C)(c2ccc(-c3cccc(C#N)c3)o2)N=C1N.CN1C(=O)[C@H](c2ccc(C(C)(C)C)cc2)[C@@](C)(c2ccc3cnn(C)c3c2)N=C1N
InChIInChI=1S/C27H28N4O2.C24H26N6OS.C24H29N5O.C21H17ClN4OS.C17H16N4O2/c1-19(2)16-24(32)29-23-15-9-10-20(17-23)18-31-25(33)27(30-26(31)28,21-11-5-3-6-12-21)22-13-7-4-8-14-22;1-24(21-11-19(15-32-21)18-8-4-6-16(10-18)12-25)20(22(31)30(3)23(26)28-24)9-5-7-17-13-27-29(2)14-17;1-23(2,3)17-10-7-15(8-11-17)20-21(30)28(5)22(25)27-24(20,4)18-12-9-16-14-26-29(6)19(16)13-18;1-21(10-18(27)26(2)20(24)25-21)17-9-13-4-3-5-15(19(13)28-17)12-6-7-14(11-23)16(22)8-12;1-17(9-15(22)21(2)16(19)20-17)14-7-6-13(23-14)12-5-3-4-11(8-12)10-18/h3-15,17,19H,16,18H2,1-2H3,(H2,28,30)(H,29,32);4,6,8,10-11,13-15,20H,5,7,9H2,1-3H3,(H2,26,28);7-14,20H,1-6H3,(H2,25,27);3-9H,10H2,1-2H3,(H2,24,25);3-8H,9H2,1-2H3,(H2,19,20)/t;20?,24-;20-,24+;21-;17-/m.0000/s1
InChIKeyUCYHPAUEEPTWEO-PGMHFFSNSA-N
XLogP18.29
TPSA442.70 Ų
H-Bond Donors6
H-Bond Acceptors26
Rotatable Bonds19
Heavy Atoms146
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002007.91
LogP ≤ 518.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1026

Analyze (5R,6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-(1-methylindazol-6-yl)-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-5-[3-(1-methylpyrazol-4-yl)propyl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;4-[2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-benzothiophen-7-yl]-2-chlorobenzonitrile;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]furan-2-yl]benzonitrile;N-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-3-methylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-(1-methylindazol-6-yl)-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-5-[3-(1-methylpyrazol-4-yl)propyl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;4-[2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-benzothiophen-7-yl]-2-chlorobenzonitrile;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]furan-2-yl]benzonitrile;N-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-3-methylbutanamide?
The IUPAC name of (5R,6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-(1-methylindazol-6-yl)-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-5-[3-(1-methylpyrazol-4-yl)propyl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;4-[2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-benzothiophen-7-yl]-2-chlorobenzonitrile;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]furan-2-yl]benzonitrile;N-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-3-methylbutanamide (CID 161057496) is (5R,6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-(1-methylindazol-6-yl)-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-5-[3-(1-methylpyrazol-4-yl)propyl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;4-[2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-benzothiophen-7-yl]-2-chlorobenzonitrile;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]furan-2-yl]benzonitrile;N-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-3-methylbutanamide.
What is the SMILES notation for (5R,6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-(1-methylindazol-6-yl)-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-5-[3-(1-methylpyrazol-4-yl)propyl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;4-[2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-benzothiophen-7-yl]-2-chlorobenzonitrile;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]furan-2-yl]benzonitrile;N-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-3-methylbutanamide?
The canonical SMILES for (5R,6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-(1-methylindazol-6-yl)-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-5-[3-(1-methylpyrazol-4-yl)propyl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;4-[2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-benzothiophen-7-yl]-2-chlorobenzonitrile;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]furan-2-yl]benzonitrile;N-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-3-methylbutanamide is CC(C)CC(=O)Nc1cccc(CN2C(=O)C(c3ccccc3)(c3ccccc3)N=C2N)c1.CN1C(=O)C(CCCc2cnn(C)c2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.CN1C(=O)C[C@@](C)(c2cc3cccc(-c4ccc(C#N)c(Cl)c4)c3s2)N=C1N.CN1C(=O)C[C@@](C)(c2ccc(-c3cccc(C#N)c3)o2)N=C1N.CN1C(=O)[C@H](c2ccc(C(C)(C)C)cc2)[C@@](C)(c2ccc3cnn(C)c3c2)N=C1N.
What is the InChIKey of (5R,6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-(1-methylindazol-6-yl)-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-5-[3-(1-methylpyrazol-4-yl)propyl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;4-[2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-benzothiophen-7-yl]-2-chlorobenzonitrile;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]furan-2-yl]benzonitrile;N-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-3-methylbutanamide?
The InChIKey is UCYHPAUEEPTWEO-PGMHFFSNSA-N. The full InChI is InChI=1S/C27H28N4O2.C24H26N6OS.C24H29N5O.C21H17ClN4OS.C17H16N4O2/c1-19(2)16-24(32)29-23-15-9-10-20(17-23)18-31-25(33)27(30-26(31)28,21-11-5-3-6-12-21)22-13-7-4-8-14-22;1-24(21-11-19(15-32-21)18-8-4-6-16(10-18)12-25)20(22(31)30(3)23(26)28-24)9-5-7-17-13-27-29(2)14-17;1-23(2,3)17-10-7-15(8-11-17)20-21(30)28(5)22(25)27-24(20,4)18-12-9-16-14-26-29(6)19(16)13-18;1-21(10-18(27)26(2)20(24)25-21)17-9-13-4-3-5-15(19(13)28-17)12-6-7-14(11-23)16(22)8-12;1-17(9-15(22)21(2)16(19)20-17)14-7-6-13(23-14)12-5-3-4-11(8-12)10-18/h3-15,17,19H,16,18H2,1-2H3,(H2,28,30)(H,29,32);4,6,8,10-11,13-15,20H,5,7,9H2,1-3H3,(H2,26,28);7-14,20H,1-6H3,(H2,25,27);3-9H,10H2,1-2H3,(H2,24,25);3-8H,9H2,1-2H3,(H2,19,20)/t;20?,24-;20-,24+;21-;17-/m.0000/s1.
What are the key properties of (5R,6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-(1-methylindazol-6-yl)-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-5-[3-(1-methylpyrazol-4-yl)propyl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;4-[2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-benzothiophen-7-yl]-2-chlorobenzonitrile;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]furan-2-yl]benzonitrile;N-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-3-methylbutanamide?
(5R,6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-(1-methylindazol-6-yl)-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-5-[3-(1-methylpyrazol-4-yl)propyl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;4-[2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-benzothiophen-7-yl]-2-chlorobenzonitrile;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]furan-2-yl]benzonitrile;N-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-3-methylbutanamide has a molecular weight of 2007.91 g/mol, XLogP of 18.29, 19 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-2-amino-5-(4-tert-butylphenyl)-3,6-dimethyl-6-(1-methylindazol-6-yl)-5H-pyrimidin-4-one;3-[5-[(4S)-2-amino-1,4-dimethyl-5-[3-(1-methylpyrazol-4-yl)propyl]-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;4-[2-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-1-benzothiophen-7-yl]-2-chlorobenzonitrile;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]furan-2-yl]benzonitrile;N-[3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]phenyl]-3-methylbutanamide is sourced from PubChem (CID 161057496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).