4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;methane;(1S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-1-phenylethanol;(2R)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-2-phenylethanol;(2R)-2-phenyloxirane

C82H97F9N18O12 — CID 158217997

About 4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;methane;(1S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-1-phenylethanol;(2R)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-2-phenylethanol;(2R)-2-phenyloxirane

4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;methane;(1S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-1-phenylethanol;(2R)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-2-phenylethanol;(2R)-2-phenyloxirane (PubChem CID 158217997) has the molecular formula C82H97F9N18O12 and a molecular weight of 1697.77 g/mol. Its IUPAC name is 4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;methane;(1S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-1-phenylethanol;(2R)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-2-phenylethanol;(2R)-2-phenyloxirane.

Molecular Properties

• Compound Name: 4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;methane;(1S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-1-phenylethanol;(2R)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-2-phenylethanol;(2R)-2-phenyloxirane
• PubChem CID: 158217997
• Molecular Formula: C82H97F9N18O12
• Molecular Weight: 1697.77 g/mol
• Exact Mass: 1696.74
• IUPAC Name: 4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;methane;(1S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-1-phenylethanol;(2R)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-2-phenylethanol;(2R)-2-phenyloxirane
• SMILES: C.NC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1.O=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(NC[C@@H](O)c2ccccc2)CC1.O=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(N[C@@H](CO)c2ccccc2)CC1.c1ccc([C@@H]2CO2)cc1
• InChI: InChI=1S/2C27H31F3N6O4.C19H23F3N6O3.C8H8O.CH4/c28-27(29,30)40-24-9-5-4-8-20(24)15-32-26-33-16-23(36(38)39)25(35-26)31-14-18-10-12-21(13-11-18)34-22(17-37)19-6-2-1-3-7-19;28-27(29,30)40-24-9-5-4-8-20(24)15-33-26-34-16-22(36(38)39)25(35-26)32-14-18-10-12-21(13-11-18)31-17-23(37)19-6-2-1-3-7-19;20-19(21,22)31-16-4-2-1-3-13(16)10-25-18-26-11-15(28(29)30)17(27-18)24-9-12-5-7-14(23)8-6-12;1-2-4-7(5-3-1)8-6-9-8;/h1-9,16,18,21-22,34,37H,10-15,17H2,(H2,31,32,33,35);1-9,16,18,21,23,31,37H,10-15,17H2,(H2,32,33,34,35);1-4,11-12,14H,5-10,23H2,(H2,24,25,26,27);1-5,8H,6H2;1H4/t18?,21?,22-;18?,21?,23-;;8-;/m01.0./s1
• InChIKey: GCWYTDDCBDLNKL-ZCYQAUMQSA-N
• XLogP: 16.60
• TPSA: 409.70 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 27
• Rotatable Bonds: 33
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1697.77
LogP ≤ 5	16.60
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;methane;(1S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-1-phenylethanol;(2R)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-2-phenylethanol;(2R)-2-phenyloxirane?

The IUPAC name of 4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;methane;(1S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-1-phenylethanol;(2R)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-2-phenylethanol;(2R)-2-phenyloxirane (CID 158217997) is 4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;methane;(1S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-1-phenylethanol;(2R)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-2-phenylethanol;(2R)-2-phenyloxirane.

What is the SMILES notation for 4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;methane;(1S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-1-phenylethanol;(2R)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-2-phenylethanol;(2R)-2-phenyloxirane?

The canonical SMILES for 4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;methane;(1S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-1-phenylethanol;(2R)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-2-phenylethanol;(2R)-2-phenyloxirane is C.NC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1.O=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(NC[C@@H](O)c2ccccc2)CC1.O=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(N[C@@H](CO)c2ccccc2)CC1.c1ccc([C@@H]2CO2)cc1.

What is the InChIKey of 4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;methane;(1S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-1-phenylethanol;(2R)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-2-phenylethanol;(2R)-2-phenyloxirane?

The InChIKey is GCWYTDDCBDLNKL-ZCYQAUMQSA-N. The full InChI is InChI=1S/2C27H31F3N6O4.C19H23F3N6O3.C8H8O.CH4/c28-27(29,30)40-24-9-5-4-8-20(24)15-32-26-33-16-23(36(38)39)25(35-26)31-14-18-10-12-21(13-11-18)34-22(17-37)19-6-2-1-3-7-19;28-27(29,30)40-24-9-5-4-8-20(24)15-33-26-34-16-22(36(38)39)25(35-26)32-14-18-10-12-21(13-11-18)31-17-23(37)19-6-2-1-3-7-19;20-19(21,22)31-16-4-2-1-3-13(16)10-25-18-26-11-15(28(29)30)17(27-18)24-9-12-5-7-14(23)8-6-12;1-2-4-7(5-3-1)8-6-9-8;/h1-9,16,18,21-22,34,37H,10-15,17H2,(H2,31,32,33,35);1-9,16,18,21,23,31,37H,10-15,17H2,(H2,32,33,34,35);1-4,11-12,14H,5-10,23H2,(H2,24,25,26,27);1-5,8H,6H2;1H4/t18?,21?,22-;18?,21?,23-;;8-;/m01.0./s1.

What are the key properties of 4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;methane;(1S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-1-phenylethanol;(2R)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-2-phenylethanol;(2R)-2-phenyloxirane?

4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;methane;(1S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-1-phenylethanol;(2R)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-2-phenylethanol;(2R)-2-phenyloxirane has a molecular weight of 1697.77 g/mol, XLogP of 16.60, 33 rotatable bonds, 11 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;methane;(1S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-1-phenylethanol;(2R)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-2-phenylethanol;(2R)-2-phenyloxirane is sourced from PubChem (CID 158217997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).