2-N-[(5-amino-2-chlorophenyl)methyl]-4-N-[(4-aminocyclohexyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(3-aminophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-amino-4-methylcyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;2-N-[[3-(aminomethyl)phenyl]methyl]-5-nitro-4-N-[(4-pyrrolidin-1-ylcyclohexyl)methyl]pyrimidine-2,4-diamine

C79H107ClF3N27O9 — CID 158870621

About 2-N-[(5-amino-2-chlorophenyl)methyl]-4-N-[(4-aminocyclohexyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(3-aminophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-amino-4-methylcyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;2-N-[[3-(aminomethyl)phenyl]methyl]-5-nitro-4-N-[(4-pyrrolidin-1-ylcyclohexyl)methyl]pyrimidine-2,4-diamine

2-N-[(5-amino-2-chlorophenyl)methyl]-4-N-[(4-aminocyclohexyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(3-aminophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-amino-4-methylcyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;2-N-[[3-(aminomethyl)phenyl]methyl]-5-nitro-4-N-[(4-pyrrolidin-1-ylcyclohexyl)methyl]pyrimidine-2,4-diamine (PubChem CID 158870621) has the molecular formula C79H107ClF3N27O9 and a molecular weight of 1671.35 g/mol. Its IUPAC name is 2-N-[(5-amino-2-chlorophenyl)methyl]-4-N-[(4-aminocyclohexyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(3-aminophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-amino-4-methylcyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;2-N-[[3-(aminomethyl)phenyl]methyl]-5-nitro-4-N-[(4-pyrrolidin-1-ylcyclohexyl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[(5-amino-2-chlorophenyl)methyl]-4-N-[(4-aminocyclohexyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(3-aminophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-amino-4-methylcyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;2-N-[[3-(aminomethyl)phenyl]methyl]-5-nitro-4-N-[(4-pyrrolidin-1-ylcyclohexyl)methyl]pyrimidine-2,4-diamine
• PubChem CID: 158870621
• Molecular Formula: C79H107ClF3N27O9
• Molecular Weight: 1671.35 g/mol
• Exact Mass: 1669.84
• IUPAC Name: 2-N-[(5-amino-2-chlorophenyl)methyl]-4-N-[(4-aminocyclohexyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(3-aminophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-amino-4-methylcyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;2-N-[[3-(aminomethyl)phenyl]methyl]-5-nitro-4-N-[(4-pyrrolidin-1-ylcyclohexyl)methyl]pyrimidine-2,4-diamine
• SMILES: CC1(N)CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1.NCc1cccc(CNc2ncc([N+](=O)[O-])c(NCC3CCC(N4CCCC4)CC3)n2)c1.Nc1ccc(Cl)c(CNc2ncc([N+](=O)[O-])c(NCC3CCC(N)CC3)n2)c1.Nc1cccc(CNc2ncc([N+](=O)[O-])c(NCC3CCC(N)CC3)n2)c1
• InChI: InChI=1S/C23H33N7O2.C20H25F3N6O3.C18H24ClN7O2.C18H25N7O2/c24-13-18-4-3-5-19(12-18)15-26-23-27-16-21(30(31)32)22(28-23)25-14-17-6-8-20(9-7-17)29-10-1-2-11-29;1-19(24)8-6-13(7-9-19)10-25-17-15(29(30)31)12-27-18(28-17)26-11-14-4-2-3-5-16(14)32-20(21,22)23;19-15-6-5-14(21)7-12(15)9-23-18-24-10-16(26(27)28)17(25-18)22-8-11-1-3-13(20)4-2-11;19-14-6-4-12(5-7-14)9-21-17-16(25(26)27)11-23-18(24-17)22-10-13-2-1-3-15(20)8-13/h3-5,12,16-17,20H,1-2,6-11,13-15,24H2,(H2,25,26,27,28);2-5,12-13H,6-11,24H2,1H3,(H2,25,26,27,28);5-7,10-11,13H,1-4,8-9,20-21H2,(H2,22,23,24,25);1-3,8,11-12,14H,4-7,9-10,19-20H2,(H2,21,22,23,24)
• InChIKey: JBUJGXKFYGHHKI-UHFFFAOYSA-N
• XLogP: 13.41
• TPSA: 540.51 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 32
• Rotatable Bonds: 31
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1671.35
LogP ≤ 5	13.41
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 2-N-[(5-amino-2-chlorophenyl)methyl]-4-N-[(4-aminocyclohexyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(3-aminophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-amino-4-methylcyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;2-N-[[3-(aminomethyl)phenyl]methyl]-5-nitro-4-N-[(4-pyrrolidin-1-ylcyclohexyl)methyl]pyrimidine-2,4-diamine?

The IUPAC name of 2-N-[(5-amino-2-chlorophenyl)methyl]-4-N-[(4-aminocyclohexyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(3-aminophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-amino-4-methylcyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;2-N-[[3-(aminomethyl)phenyl]methyl]-5-nitro-4-N-[(4-pyrrolidin-1-ylcyclohexyl)methyl]pyrimidine-2,4-diamine (CID 158870621) is 2-N-[(5-amino-2-chlorophenyl)methyl]-4-N-[(4-aminocyclohexyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(3-aminophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-amino-4-methylcyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;2-N-[[3-(aminomethyl)phenyl]methyl]-5-nitro-4-N-[(4-pyrrolidin-1-ylcyclohexyl)methyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 2-N-[(5-amino-2-chlorophenyl)methyl]-4-N-[(4-aminocyclohexyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(3-aminophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-amino-4-methylcyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;2-N-[[3-(aminomethyl)phenyl]methyl]-5-nitro-4-N-[(4-pyrrolidin-1-ylcyclohexyl)methyl]pyrimidine-2,4-diamine?

The canonical SMILES for 2-N-[(5-amino-2-chlorophenyl)methyl]-4-N-[(4-aminocyclohexyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(3-aminophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-amino-4-methylcyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;2-N-[[3-(aminomethyl)phenyl]methyl]-5-nitro-4-N-[(4-pyrrolidin-1-ylcyclohexyl)methyl]pyrimidine-2,4-diamine is CC1(N)CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1.NCc1cccc(CNc2ncc([N+](=O)[O-])c(NCC3CCC(N4CCCC4)CC3)n2)c1.Nc1ccc(Cl)c(CNc2ncc([N+](=O)[O-])c(NCC3CCC(N)CC3)n2)c1.Nc1cccc(CNc2ncc([N+](=O)[O-])c(NCC3CCC(N)CC3)n2)c1.

What is the InChIKey of 2-N-[(5-amino-2-chlorophenyl)methyl]-4-N-[(4-aminocyclohexyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(3-aminophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-amino-4-methylcyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;2-N-[[3-(aminomethyl)phenyl]methyl]-5-nitro-4-N-[(4-pyrrolidin-1-ylcyclohexyl)methyl]pyrimidine-2,4-diamine?

The InChIKey is JBUJGXKFYGHHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N7O2.C20H25F3N6O3.C18H24ClN7O2.C18H25N7O2/c24-13-18-4-3-5-19(12-18)15-26-23-27-16-21(30(31)32)22(28-23)25-14-17-6-8-20(9-7-17)29-10-1-2-11-29;1-19(24)8-6-13(7-9-19)10-25-17-15(29(30)31)12-27-18(28-17)26-11-14-4-2-3-5-16(14)32-20(21,22)23;19-15-6-5-14(21)7-12(15)9-23-18-24-10-16(26(27)28)17(25-18)22-8-11-1-3-13(20)4-2-11;19-14-6-4-12(5-7-14)9-21-17-16(25(26)27)11-23-18(24-17)22-10-13-2-1-3-15(20)8-13/h3-5,12,16-17,20H,1-2,6-11,13-15,24H2,(H2,25,26,27,28);2-5,12-13H,6-11,24H2,1H3,(H2,25,26,27,28);5-7,10-11,13H,1-4,8-9,20-21H2,(H2,22,23,24,25);1-3,8,11-12,14H,4-7,9-10,19-20H2,(H2,21,22,23,24).

What are the key properties of 2-N-[(5-amino-2-chlorophenyl)methyl]-4-N-[(4-aminocyclohexyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(3-aminophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-amino-4-methylcyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;2-N-[[3-(aminomethyl)phenyl]methyl]-5-nitro-4-N-[(4-pyrrolidin-1-ylcyclohexyl)methyl]pyrimidine-2,4-diamine?

2-N-[(5-amino-2-chlorophenyl)methyl]-4-N-[(4-aminocyclohexyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(3-aminophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-amino-4-methylcyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;2-N-[[3-(aminomethyl)phenyl]methyl]-5-nitro-4-N-[(4-pyrrolidin-1-ylcyclohexyl)methyl]pyrimidine-2,4-diamine has a molecular weight of 1671.35 g/mol, XLogP of 13.41, 31 rotatable bonds, 14 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[(5-amino-2-chlorophenyl)methyl]-4-N-[(4-aminocyclohexyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(3-aminophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-amino-4-methylcyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;2-N-[[3-(aminomethyl)phenyl]methyl]-5-nitro-4-N-[(4-pyrrolidin-1-ylcyclohexyl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 158870621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).