4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-(pyrazin-2-ylmethyl)pyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine;4-N-[(4-imidazol-1-ylcyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;5-nitro-4-N-[[4-(pyridin-2-ylamino)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine

C79H95F6N29O10 — CID 159204296

About 4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-(pyrazin-2-ylmethyl)pyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine;4-N-[(4-imidazol-1-ylcyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;5-nitro-4-N-[[4-(pyridin-2-ylamino)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine

4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-(pyrazin-2-ylmethyl)pyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine;4-N-[(4-imidazol-1-ylcyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;5-nitro-4-N-[[4-(pyridin-2-ylamino)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine (PubChem CID 159204296) has the molecular formula C79H95F6N29O10 and a molecular weight of 1724.81 g/mol. Its IUPAC name is 4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-(pyrazin-2-ylmethyl)pyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine;4-N-[(4-imidazol-1-ylcyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;5-nitro-4-N-[[4-(pyridin-2-ylamino)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-(pyrazin-2-ylmethyl)pyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine;4-N-[(4-imidazol-1-ylcyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;5-nitro-4-N-[[4-(pyridin-2-ylamino)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
• PubChem CID: 159204296
• Molecular Formula: C79H95F6N29O10
• Molecular Weight: 1724.81 g/mol
• Exact Mass: 1723.77
• IUPAC Name: 4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-(pyrazin-2-ylmethyl)pyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine;4-N-[(4-imidazol-1-ylcyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;5-nitro-4-N-[[4-(pyridin-2-ylamino)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
• SMILES: NC1CCC(CNc2nc(NCc3ccncc3)ncc2[N+](=O)[O-])CC1.NC1CCC(CNc2nc(NCc3cnccn3)ncc2[N+](=O)[O-])CC1.O=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(Nc2ccccn2)CC1.O=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(n2ccnc2)CC1
• InChI: InChI=1S/C24H26F3N7O3.C22H24F3N7O3.C17H23N7O2.C16H22N8O2/c25-24(26,27)37-20-6-2-1-5-17(20)14-30-23-31-15-19(34(35)36)22(33-23)29-13-16-8-10-18(11-9-16)32-21-7-3-4-12-28-21;23-22(24,25)35-19-4-2-1-3-16(19)12-28-21-29-13-18(32(33)34)20(30-21)27-11-15-5-7-17(8-6-15)31-10-9-26-14-31;18-14-3-1-12(2-4-14)9-20-16-15(24(25)26)11-22-17(23-16)21-10-13-5-7-19-8-6-13;17-12-3-1-11(2-4-12)7-20-15-14(24(25)26)10-22-16(23-15)21-9-13-8-18-5-6-19-13/h1-7,12,15-16,18H,8-11,13-14H2,(H,28,32)(H2,29,30,31,33);1-4,9-10,13-15,17H,5-8,11-12H2,(H2,27,28,29,30);5-8,11-12,14H,1-4,9-10,18H2,(H2,20,21,22,23);5-6,8,10-12H,1-4,7,9,17H2,(H2,20,21,22,23)
• InChIKey: KPRGNWVSVOSVAF-UHFFFAOYSA-N
• XLogP: 14.35
• TPSA: 523.83 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 35
• Rotatable Bonds: 33
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1724.81
LogP ≤ 5	14.35
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-(pyrazin-2-ylmethyl)pyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine;4-N-[(4-imidazol-1-ylcyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;5-nitro-4-N-[[4-(pyridin-2-ylamino)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine?

The IUPAC name of 4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-(pyrazin-2-ylmethyl)pyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine;4-N-[(4-imidazol-1-ylcyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;5-nitro-4-N-[[4-(pyridin-2-ylamino)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine (CID 159204296) is 4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-(pyrazin-2-ylmethyl)pyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine;4-N-[(4-imidazol-1-ylcyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;5-nitro-4-N-[[4-(pyridin-2-ylamino)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-(pyrazin-2-ylmethyl)pyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine;4-N-[(4-imidazol-1-ylcyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;5-nitro-4-N-[[4-(pyridin-2-ylamino)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine?

The canonical SMILES for 4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-(pyrazin-2-ylmethyl)pyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine;4-N-[(4-imidazol-1-ylcyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;5-nitro-4-N-[[4-(pyridin-2-ylamino)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine is NC1CCC(CNc2nc(NCc3ccncc3)ncc2[N+](=O)[O-])CC1.NC1CCC(CNc2nc(NCc3cnccn3)ncc2[N+](=O)[O-])CC1.O=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(Nc2ccccn2)CC1.O=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(n2ccnc2)CC1.

What is the InChIKey of 4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-(pyrazin-2-ylmethyl)pyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine;4-N-[(4-imidazol-1-ylcyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;5-nitro-4-N-[[4-(pyridin-2-ylamino)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine?

The InChIKey is KPRGNWVSVOSVAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N7O3.C22H24F3N7O3.C17H23N7O2.C16H22N8O2/c25-24(26,27)37-20-6-2-1-5-17(20)14-30-23-31-15-19(34(35)36)22(33-23)29-13-16-8-10-18(11-9-16)32-21-7-3-4-12-28-21;23-22(24,25)35-19-4-2-1-3-16(19)12-28-21-29-13-18(32(33)34)20(30-21)27-11-15-5-7-17(8-6-15)31-10-9-26-14-31;18-14-3-1-12(2-4-14)9-20-16-15(24(25)26)11-22-17(23-16)21-10-13-5-7-19-8-6-13;17-12-3-1-11(2-4-12)7-20-15-14(24(25)26)10-22-16(23-15)21-9-13-8-18-5-6-19-13/h1-7,12,15-16,18H,8-11,13-14H2,(H,28,32)(H2,29,30,31,33);1-4,9-10,13-15,17H,5-8,11-12H2,(H2,27,28,29,30);5-8,11-12,14H,1-4,9-10,18H2,(H2,20,21,22,23);5-6,8,10-12H,1-4,7,9,17H2,(H2,20,21,22,23).

What are the key properties of 4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-(pyrazin-2-ylmethyl)pyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine;4-N-[(4-imidazol-1-ylcyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;5-nitro-4-N-[[4-(pyridin-2-ylamino)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine?

4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-(pyrazin-2-ylmethyl)pyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine;4-N-[(4-imidazol-1-ylcyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;5-nitro-4-N-[[4-(pyridin-2-ylamino)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine has a molecular weight of 1724.81 g/mol, XLogP of 14.35, 33 rotatable bonds, 11 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-(pyrazin-2-ylmethyl)pyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine;4-N-[(4-imidazol-1-ylcyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;5-nitro-4-N-[[4-(pyridin-2-ylamino)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 159204296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).