4-N-[(4-aminocyclohexyl)methyl]-2-N-[(3-chloro-2-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(3-chloro-2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2,3-dimethylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[3-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine

C76H98Cl2F4N24O9 — CID 158107142

About 4-N-[(4-aminocyclohexyl)methyl]-2-N-[(3-chloro-2-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(3-chloro-2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2,3-dimethylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[3-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine

4-N-[(4-aminocyclohexyl)methyl]-2-N-[(3-chloro-2-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(3-chloro-2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2,3-dimethylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[3-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine (PubChem CID 158107142) has the molecular formula C76H98Cl2F4N24O9 and a molecular weight of 1638.68 g/mol. Its IUPAC name is 4-N-[(4-aminocyclohexyl)methyl]-2-N-[(3-chloro-2-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(3-chloro-2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2,3-dimethylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[3-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-[(4-aminocyclohexyl)methyl]-2-N-[(3-chloro-2-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(3-chloro-2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2,3-dimethylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[3-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
• PubChem CID: 158107142
• Molecular Formula: C76H98Cl2F4N24O9
• Molecular Weight: 1638.68 g/mol
• Exact Mass: 1636.73
• IUPAC Name: 4-N-[(4-aminocyclohexyl)methyl]-2-N-[(3-chloro-2-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(3-chloro-2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2,3-dimethylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[3-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
• SMILES: Cc1c(Cl)cccc1CNc1ncc([N+](=O)[O-])c(NCC2CCC(N)CC2)n1.Cc1cccc(CNc2ncc([N+](=O)[O-])c(NCC3CCC(N)CC3)n2)c1C.NC1CCC(CNc2nc(NCc3cccc(Cl)c3F)ncc2[N+](=O)[O-])CC1.NC1CCC(CNc2nc(NCc3cccc(OC(F)(F)F)c3)ncc2[N+](=O)[O-])CC1
• InChI: InChI=1S/C20H28N6O2.C19H25ClN6O2.C19H23F3N6O3.C18H22ClFN6O2/c1-13-4-3-5-16(14(13)2)11-23-20-24-12-18(26(27)28)19(25-20)22-10-15-6-8-17(21)9-7-15;1-12-14(3-2-4-16(12)20)10-23-19-24-11-17(26(27)28)18(25-19)22-9-13-5-7-15(21)8-6-13;20-19(21,22)31-15-3-1-2-13(8-15)10-25-18-26-11-16(28(29)30)17(27-18)24-9-12-4-6-14(23)7-5-12;19-14-3-1-2-12(16(14)20)9-23-18-24-10-15(26(27)28)17(25-18)22-8-11-4-6-13(21)7-5-11/h3-5,12,15,17H,6-11,21H2,1-2H3,(H2,22,23,24,25);2-4,11,13,15H,5-10,21H2,1H3,(H2,22,23,24,25);1-3,8,11-12,14H,4-7,9-10,23H2,(H2,24,25,26,27);1-3,10-11,13H,4-9,21H2,(H2,22,23,24,25)
• InChIKey: FPZATBFDJNXGFB-UHFFFAOYSA-N
• XLogP: 14.97
• TPSA: 485.23 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 29
• Rotatable Bonds: 29
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1638.68
LogP ≤ 5	14.97
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	29

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]-2-N-[(3-chloro-2-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(3-chloro-2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2,3-dimethylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[3-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine?

The IUPAC name of 4-N-[(4-aminocyclohexyl)methyl]-2-N-[(3-chloro-2-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(3-chloro-2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2,3-dimethylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[3-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine (CID 158107142) is 4-N-[(4-aminocyclohexyl)methyl]-2-N-[(3-chloro-2-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(3-chloro-2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2,3-dimethylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[3-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 4-N-[(4-aminocyclohexyl)methyl]-2-N-[(3-chloro-2-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(3-chloro-2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2,3-dimethylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[3-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine?

The canonical SMILES for 4-N-[(4-aminocyclohexyl)methyl]-2-N-[(3-chloro-2-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(3-chloro-2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2,3-dimethylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[3-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine is Cc1c(Cl)cccc1CNc1ncc([N+](=O)[O-])c(NCC2CCC(N)CC2)n1.Cc1cccc(CNc2ncc([N+](=O)[O-])c(NCC3CCC(N)CC3)n2)c1C.NC1CCC(CNc2nc(NCc3cccc(Cl)c3F)ncc2[N+](=O)[O-])CC1.NC1CCC(CNc2nc(NCc3cccc(OC(F)(F)F)c3)ncc2[N+](=O)[O-])CC1.

What is the InChIKey of 4-N-[(4-aminocyclohexyl)methyl]-2-N-[(3-chloro-2-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(3-chloro-2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2,3-dimethylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[3-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine?

The InChIKey is FPZATBFDJNXGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O2.C19H25ClN6O2.C19H23F3N6O3.C18H22ClFN6O2/c1-13-4-3-5-16(14(13)2)11-23-20-24-12-18(26(27)28)19(25-20)22-10-15-6-8-17(21)9-7-15;1-12-14(3-2-4-16(12)20)10-23-19-24-11-17(26(27)28)18(25-19)22-9-13-5-7-15(21)8-6-13;20-19(21,22)31-15-3-1-2-13(8-15)10-25-18-26-11-16(28(29)30)17(27-18)24-9-12-4-6-14(23)7-5-12;19-14-3-1-2-12(16(14)20)9-23-18-24-10-15(26(27)28)17(25-18)22-8-11-4-6-13(21)7-5-11/h3-5,12,15,17H,6-11,21H2,1-2H3,(H2,22,23,24,25);2-4,11,13,15H,5-10,21H2,1H3,(H2,22,23,24,25);1-3,8,11-12,14H,4-7,9-10,23H2,(H2,24,25,26,27);1-3,10-11,13H,4-9,21H2,(H2,22,23,24,25).

What are the key properties of 4-N-[(4-aminocyclohexyl)methyl]-2-N-[(3-chloro-2-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(3-chloro-2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2,3-dimethylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[3-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine?

4-N-[(4-aminocyclohexyl)methyl]-2-N-[(3-chloro-2-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(3-chloro-2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2,3-dimethylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[3-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine has a molecular weight of 1638.68 g/mol, XLogP of 14.97, 29 rotatable bonds, 12 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[(4-aminocyclohexyl)methyl]-2-N-[(3-chloro-2-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(3-chloro-2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2,3-dimethylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[3-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 158107142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).