3-[5-[(4S)-2-amino-5-[[3-(3-bromophenyl)triazol-4-yl]methyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(5R)-2-amino-5-[[(1S,3R)-3-[(2,4-dimethoxyphenyl)methylamino]cyclohexyl]methyl]-3,5-dimethylimidazol-4-one;(6S)-2-amino-6-ethyl-3-methyl-6-(4-pyridin-3-ylthiophen-2-yl)-5H-pyrimidin-4-one;(5S,6S)-2-amino-6-(4-fluorophenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-cyclohexyl-N-methylbenzamide

C112H121BrF4N22O8S2 — CID 159123020

IUPAC3-[5-[(4S)-2-amino-5-[[3-(3-bromophenyl)triazol-4-yl]methyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(5R)-2-amino-5-[[(1S,3R)-3-[(2,4-dimethoxyphenyl)methylamino]cyclohexyl]methyl]-3,5-dimethylimidazol-4-one;(6S)-2-amino-6-ethyl-3-methyl-6-(4-pyridin-3-ylthiophen-2-yl)-5H-pyrimidin-4-one;(5S,6S)-2-amino-6-(4-fluorophenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-cyclohexyl-N-methylbenzamide
SMILESCC[C@@]1(c2cc(-c3cccnc3)cs2)CC(=O)N(C)C(N)=N1.CN(C(=O)c1cccc(CN2C(=O)C(c3ccccc3)(c3ccccc3)N=C2N)c1)C1CCCCC1.CN1C(=O)C(Cc2cnnn2-c2cccc(Br)c2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.CN1C(=O)[C@@H](c2ccc(C(F)(F)F)cc2)[C@@](C)(c2ccc(F)cc2)N=C1N.COc1ccc(CN[C@@H]2CCC[C@H](C[C@@]3(C)N=C(N)N(C)C3=O)C2)c(OC)c1
InChIInChI=1S/C30H32N4O2.C26H22BrN7OS.C21H32N4O3.C19H17F4N3O.C16H18N4OS/c1-33(26-18-9-4-10-19-26)27(35)23-13-11-12-22(20-23)21-34-28(36)30(32-29(34)31,24-14-5-2-6-15-24)25-16-7-3-8-17-25;1-26(23-10-18(15-36-23)17-6-3-5-16(9-17)13-28)22(24(35)33(2)25(29)31-26)12-21-14-30-32-34(21)20-8-4-7-19(27)11-20;1-21(19(26)25(2)20(22)24-21)12-14-6-5-7-16(10-14)23-13-15-8-9-17(27-3)11-18(15)28-4;1-18(12-7-9-14(20)10-8-12)15(16(27)26(2)17(24)25-18)11-3-5-13(6-4-11)19(21,22)23;1-3-16(8-14(21)20(2)15(17)19-16)13-7-12(10-22-13)11-5-4-6-18-9-11/h2-3,5-8,11-17,20,26H,4,9-10,18-19,21H2,1H3,(H2,31,32);3-11,14-15,22H,12H2,1-2H3,(H2,29,31);8-9,11,14,16,23H,5-7,10,12-13H2,1-4H3,(H2,22,24);3-10,15H,1-2H3,(H2,24,25);4-7,9-10H,3,8H2,1-2H3,(H2,17,19)/t;22?,26-;14-,16+,21+;15-,18-;16-/m.0010/s1
InChIKeyKFXZIMXJNMEYNI-YKNTUDSJSA-N
MW2123.38 g/mol
LogP17.69
Rot. Bonds23

About 3-[5-[(4S)-2-amino-5-[[3-(3-bromophenyl)triazol-4-yl]methyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(5R)-2-amino-5-[[(1S,3R)-3-[(2,4-dimethoxyphenyl)methylamino]cyclohexyl]methyl]-3,5-dimethylimidazol-4-one;(6S)-2-amino-6-ethyl-3-methyl-6-(4-pyridin-3-ylthiophen-2-yl)-5H-pyrimidin-4-one;(5S,6S)-2-amino-6-(4-fluorophenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-cyclohexyl-N-methylbenzamide

3-[5-[(4S)-2-amino-5-[[3-(3-bromophenyl)triazol-4-yl]methyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(5R)-2-amino-5-[[(1S,3R)-3-[(2,4-dimethoxyphenyl)methylamino]cyclohexyl]methyl]-3,5-dimethylimidazol-4-one;(6S)-2-amino-6-ethyl-3-methyl-6-(4-pyridin-3-ylthiophen-2-yl)-5H-pyrimidin-4-one;(5S,6S)-2-amino-6-(4-fluorophenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-cyclohexyl-N-methylbenzamide (PubChem CID 159123020) has the molecular formula C112H121BrF4N22O8S2 and a molecular weight of 2123.38 g/mol. Its IUPAC name is 3-[5-[(4S)-2-amino-5-[[3-(3-bromophenyl)triazol-4-yl]methyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(5R)-2-amino-5-[[(1S,3R)-3-[(2,4-dimethoxyphenyl)methylamino]cyclohexyl]methyl]-3,5-dimethylimidazol-4-one;(6S)-2-amino-6-ethyl-3-methyl-6-(4-pyridin-3-ylthiophen-2-yl)-5H-pyrimidin-4-one;(5S,6S)-2-amino-6-(4-fluorophenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-cyclohexyl-N-methylbenzamide.

Molecular Properties

Compound Name3-[5-[(4S)-2-amino-5-[[3-(3-bromophenyl)triazol-4-yl]methyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(5R)-2-amino-5-[[(1S,3R)-3-[(2,4-dimethoxyphenyl)methylamino]cyclohexyl]methyl]-3,5-dimethylimidazol-4-one;(6S)-2-amino-6-ethyl-3-methyl-6-(4-pyridin-3-ylthiophen-2-yl)-5H-pyrimidin-4-one;(5S,6S)-2-amino-6-(4-fluorophenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-cyclohexyl-N-methylbenzamide
PubChem CID159123020
Molecular FormulaC112H121BrF4N22O8S2
Molecular Weight2123.38 g/mol
Exact Mass2120.83
IUPAC Name3-[5-[(4S)-2-amino-5-[[3-(3-bromophenyl)triazol-4-yl]methyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(5R)-2-amino-5-[[(1S,3R)-3-[(2,4-dimethoxyphenyl)methylamino]cyclohexyl]methyl]-3,5-dimethylimidazol-4-one;(6S)-2-amino-6-ethyl-3-methyl-6-(4-pyridin-3-ylthiophen-2-yl)-5H-pyrimidin-4-one;(5S,6S)-2-amino-6-(4-fluorophenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-cyclohexyl-N-methylbenzamide
SMILESCC[C@@]1(c2cc(-c3cccnc3)cs2)CC(=O)N(C)C(N)=N1.CN(C(=O)c1cccc(CN2C(=O)C(c3ccccc3)(c3ccccc3)N=C2N)c1)C1CCCCC1.CN1C(=O)C(Cc2cnnn2-c2cccc(Br)c2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.CN1C(=O)[C@@H](c2ccc(C(F)(F)F)cc2)[C@@](C)(c2ccc(F)cc2)N=C1N.COc1ccc(CN[C@@H]2CCC[C@H](C[C@@]3(C)N=C(N)N(C)C3=O)C2)c(OC)c1
InChIInChI=1S/C30H32N4O2.C26H22BrN7OS.C21H32N4O3.C19H17F4N3O.C16H18N4OS/c1-33(26-18-9-4-10-19-26)27(35)23-13-11-12-22(20-23)21-34-28(36)30(32-29(34)31,24-14-5-2-6-15-24)25-16-7-3-8-17-25;1-26(23-10-18(15-36-23)17-6-3-5-16(9-17)13-28)22(24(35)33(2)25(29)31-26)12-21-14-30-32-34(21)20-8-4-7-19(27)11-20;1-21(19(26)25(2)20(22)24-21)12-14-6-5-7-16(10-14)23-13-15-8-9-17(27-3)11-18(15)28-4;1-18(12-7-9-14(20)10-8-12)15(16(27)26(2)17(24)25-18)11-3-5-13(6-4-11)19(21,22)23;1-3-16(8-14(21)20(2)15(17)19-16)13-7-12(10-22-13)11-5-4-6-18-9-11/h2-3,5-8,11-17,20,26H,4,9-10,18-19,21H2,1H3,(H2,31,32);3-11,14-15,22H,12H2,1-2H3,(H2,29,31);8-9,11,14,16,23H,5-7,10,12-13H2,1-4H3,(H2,22,24);3-10,15H,1-2H3,(H2,24,25);4-7,9-10H,3,8H2,1-2H3,(H2,17,19)/t;22?,26-;14-,16+,21+;15-,18-;16-/m.0010/s1
InChIKeyKFXZIMXJNMEYNI-YKNTUDSJSA-N
XLogP17.69
TPSA411.64 Ų
H-Bond Donors6
H-Bond Acceptors26
Rotatable Bonds23
Heavy Atoms149
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002123.38
LogP ≤ 517.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1026

Analyze 3-[5-[(4S)-2-amino-5-[[3-(3-bromophenyl)triazol-4-yl]methyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(5R)-2-amino-5-[[(1S,3R)-3-[(2,4-dimethoxyphenyl)methylamino]cyclohexyl]methyl]-3,5-dimethylimidazol-4-one;(6S)-2-amino-6-ethyl-3-methyl-6-(4-pyridin-3-ylthiophen-2-yl)-5H-pyrimidin-4-one;(5S,6S)-2-amino-6-(4-fluorophenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-cyclohexyl-N-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4S)-2-amino-5-[[3-(3-bromophenyl)triazol-4-yl]methyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(5R)-2-amino-5-[[(1S,3R)-3-[(2,4-dimethoxyphenyl)methylamino]cyclohexyl]methyl]-3,5-dimethylimidazol-4-one;(6S)-2-amino-6-ethyl-3-methyl-6-(4-pyridin-3-ylthiophen-2-yl)-5H-pyrimidin-4-one;(5S,6S)-2-amino-6-(4-fluorophenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-cyclohexyl-N-methylbenzamide?
The IUPAC name of 3-[5-[(4S)-2-amino-5-[[3-(3-bromophenyl)triazol-4-yl]methyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(5R)-2-amino-5-[[(1S,3R)-3-[(2,4-dimethoxyphenyl)methylamino]cyclohexyl]methyl]-3,5-dimethylimidazol-4-one;(6S)-2-amino-6-ethyl-3-methyl-6-(4-pyridin-3-ylthiophen-2-yl)-5H-pyrimidin-4-one;(5S,6S)-2-amino-6-(4-fluorophenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-cyclohexyl-N-methylbenzamide (CID 159123020) is 3-[5-[(4S)-2-amino-5-[[3-(3-bromophenyl)triazol-4-yl]methyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(5R)-2-amino-5-[[(1S,3R)-3-[(2,4-dimethoxyphenyl)methylamino]cyclohexyl]methyl]-3,5-dimethylimidazol-4-one;(6S)-2-amino-6-ethyl-3-methyl-6-(4-pyridin-3-ylthiophen-2-yl)-5H-pyrimidin-4-one;(5S,6S)-2-amino-6-(4-fluorophenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-cyclohexyl-N-methylbenzamide.
What is the SMILES notation for 3-[5-[(4S)-2-amino-5-[[3-(3-bromophenyl)triazol-4-yl]methyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(5R)-2-amino-5-[[(1S,3R)-3-[(2,4-dimethoxyphenyl)methylamino]cyclohexyl]methyl]-3,5-dimethylimidazol-4-one;(6S)-2-amino-6-ethyl-3-methyl-6-(4-pyridin-3-ylthiophen-2-yl)-5H-pyrimidin-4-one;(5S,6S)-2-amino-6-(4-fluorophenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-cyclohexyl-N-methylbenzamide?
The canonical SMILES for 3-[5-[(4S)-2-amino-5-[[3-(3-bromophenyl)triazol-4-yl]methyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(5R)-2-amino-5-[[(1S,3R)-3-[(2,4-dimethoxyphenyl)methylamino]cyclohexyl]methyl]-3,5-dimethylimidazol-4-one;(6S)-2-amino-6-ethyl-3-methyl-6-(4-pyridin-3-ylthiophen-2-yl)-5H-pyrimidin-4-one;(5S,6S)-2-amino-6-(4-fluorophenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-cyclohexyl-N-methylbenzamide is CC[C@@]1(c2cc(-c3cccnc3)cs2)CC(=O)N(C)C(N)=N1.CN(C(=O)c1cccc(CN2C(=O)C(c3ccccc3)(c3ccccc3)N=C2N)c1)C1CCCCC1.CN1C(=O)C(Cc2cnnn2-c2cccc(Br)c2)[C@@](C)(c2cc(-c3cccc(C#N)c3)cs2)N=C1N.CN1C(=O)[C@@H](c2ccc(C(F)(F)F)cc2)[C@@](C)(c2ccc(F)cc2)N=C1N.COc1ccc(CN[C@@H]2CCC[C@H](C[C@@]3(C)N=C(N)N(C)C3=O)C2)c(OC)c1.
What is the InChIKey of 3-[5-[(4S)-2-amino-5-[[3-(3-bromophenyl)triazol-4-yl]methyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(5R)-2-amino-5-[[(1S,3R)-3-[(2,4-dimethoxyphenyl)methylamino]cyclohexyl]methyl]-3,5-dimethylimidazol-4-one;(6S)-2-amino-6-ethyl-3-methyl-6-(4-pyridin-3-ylthiophen-2-yl)-5H-pyrimidin-4-one;(5S,6S)-2-amino-6-(4-fluorophenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-cyclohexyl-N-methylbenzamide?
The InChIKey is KFXZIMXJNMEYNI-YKNTUDSJSA-N. The full InChI is InChI=1S/C30H32N4O2.C26H22BrN7OS.C21H32N4O3.C19H17F4N3O.C16H18N4OS/c1-33(26-18-9-4-10-19-26)27(35)23-13-11-12-22(20-23)21-34-28(36)30(32-29(34)31,24-14-5-2-6-15-24)25-16-7-3-8-17-25;1-26(23-10-18(15-36-23)17-6-3-5-16(9-17)13-28)22(24(35)33(2)25(29)31-26)12-21-14-30-32-34(21)20-8-4-7-19(27)11-20;1-21(19(26)25(2)20(22)24-21)12-14-6-5-7-16(10-14)23-13-15-8-9-17(27-3)11-18(15)28-4;1-18(12-7-9-14(20)10-8-12)15(16(27)26(2)17(24)25-18)11-3-5-13(6-4-11)19(21,22)23;1-3-16(8-14(21)20(2)15(17)19-16)13-7-12(10-22-13)11-5-4-6-18-9-11/h2-3,5-8,11-17,20,26H,4,9-10,18-19,21H2,1H3,(H2,31,32);3-11,14-15,22H,12H2,1-2H3,(H2,29,31);8-9,11,14,16,23H,5-7,10,12-13H2,1-4H3,(H2,22,24);3-10,15H,1-2H3,(H2,24,25);4-7,9-10H,3,8H2,1-2H3,(H2,17,19)/t;22?,26-;14-,16+,21+;15-,18-;16-/m.0010/s1.
What are the key properties of 3-[5-[(4S)-2-amino-5-[[3-(3-bromophenyl)triazol-4-yl]methyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(5R)-2-amino-5-[[(1S,3R)-3-[(2,4-dimethoxyphenyl)methylamino]cyclohexyl]methyl]-3,5-dimethylimidazol-4-one;(6S)-2-amino-6-ethyl-3-methyl-6-(4-pyridin-3-ylthiophen-2-yl)-5H-pyrimidin-4-one;(5S,6S)-2-amino-6-(4-fluorophenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-cyclohexyl-N-methylbenzamide?
3-[5-[(4S)-2-amino-5-[[3-(3-bromophenyl)triazol-4-yl]methyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(5R)-2-amino-5-[[(1S,3R)-3-[(2,4-dimethoxyphenyl)methylamino]cyclohexyl]methyl]-3,5-dimethylimidazol-4-one;(6S)-2-amino-6-ethyl-3-methyl-6-(4-pyridin-3-ylthiophen-2-yl)-5H-pyrimidin-4-one;(5S,6S)-2-amino-6-(4-fluorophenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-cyclohexyl-N-methylbenzamide has a molecular weight of 2123.38 g/mol, XLogP of 17.69, 23 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4S)-2-amino-5-[[3-(3-bromophenyl)triazol-4-yl]methyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile;(5R)-2-amino-5-[[(1S,3R)-3-[(2,4-dimethoxyphenyl)methylamino]cyclohexyl]methyl]-3,5-dimethylimidazol-4-one;(6S)-2-amino-6-ethyl-3-methyl-6-(4-pyridin-3-ylthiophen-2-yl)-5H-pyrimidin-4-one;(5S,6S)-2-amino-6-(4-fluorophenyl)-3,6-dimethyl-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-one;3-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-N-cyclohexyl-N-methylbenzamide is sourced from PubChem (CID 159123020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).