4-N-[(4-aminocyclohexyl)methyl]-2-N-[(3-chloro-4-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(5-chloro-2-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(5-chloro-2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2,3-difluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(3,4-difluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine

C91H113Cl3F6N30O10 — CID 160617634

About 4-N-[(4-aminocyclohexyl)methyl]-2-N-[(3-chloro-4-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(5-chloro-2-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(5-chloro-2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2,3-difluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(3,4-difluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine

4-N-[(4-aminocyclohexyl)methyl]-2-N-[(3-chloro-4-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(5-chloro-2-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(5-chloro-2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2,3-difluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(3,4-difluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine (PubChem CID 160617634) has the molecular formula C91H113Cl3F6N30O10 and a molecular weight of 2007.45 g/mol. Its IUPAC name is 4-N-[(4-aminocyclohexyl)methyl]-2-N-[(3-chloro-4-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(5-chloro-2-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(5-chloro-2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2,3-difluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(3,4-difluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-[(4-aminocyclohexyl)methyl]-2-N-[(3-chloro-4-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(5-chloro-2-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(5-chloro-2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2,3-difluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(3,4-difluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine
• PubChem CID: 160617634
• Molecular Formula: C91H113Cl3F6N30O10
• Molecular Weight: 2007.45 g/mol
• Exact Mass: 2004.82
• IUPAC Name: 4-N-[(4-aminocyclohexyl)methyl]-2-N-[(3-chloro-4-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(5-chloro-2-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(5-chloro-2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2,3-difluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(3,4-difluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine
• SMILES: Cc1ccc(Cl)cc1CNc1ncc([N+](=O)[O-])c(NCC2CCC(N)CC2)n1.NC1CCC(CNc2nc(NCc3cc(Cl)ccc3F)ncc2[N+](=O)[O-])CC1.NC1CCC(CNc2nc(NCc3ccc(F)c(Cl)c3)ncc2[N+](=O)[O-])CC1.NC1CCC(CNc2nc(NCc3ccc(F)c(F)c3)ncc2[N+](=O)[O-])CC1.NC1CCC(CNc2nc(NCc3cccc(F)c3F)ncc2[N+](=O)[O-])CC1
• InChI: InChI=1S/C19H25ClN6O2.2C18H22ClFN6O2.2C18H22F2N6O2/c1-12-2-5-15(20)8-14(12)10-23-19-24-11-17(26(27)28)18(25-19)22-9-13-3-6-16(21)7-4-13;19-13-3-6-15(20)12(7-13)9-23-18-24-10-16(26(27)28)17(25-18)22-8-11-1-4-14(21)5-2-11;19-14-7-12(3-6-15(14)20)9-23-18-24-10-16(26(27)28)17(25-18)22-8-11-1-4-13(21)5-2-11;19-14-6-3-12(7-15(14)20)9-23-18-24-10-16(26(27)28)17(25-18)22-8-11-1-4-13(21)5-2-11;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/h2,5,8,11,13,16H,3-4,6-7,9-10,21H2,1H3,(H2,22,23,24,25);3,6-7,10-11,14H,1-2,4-5,8-9,21H2,(H2,22,23,24,25);2*3,6-7,10-11,13H,1-2,4-5,8-9,21H2,(H2,22,23,24,25);1-3,10-11,13H,4-9,21H2,(H2,22,23,24,25)
• InChIKey: RGHIRWYJIIETNJ-UHFFFAOYSA-N
• XLogP: 17.73
• TPSA: 595.00 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 35
• Rotatable Bonds: 35
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2007.45
LogP ≤ 5	17.73
H-Bond Donors ≤ 5	15
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]-2-N-[(3-chloro-4-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(5-chloro-2-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(5-chloro-2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2,3-difluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(3,4-difluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine?

The IUPAC name of 4-N-[(4-aminocyclohexyl)methyl]-2-N-[(3-chloro-4-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(5-chloro-2-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(5-chloro-2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2,3-difluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(3,4-difluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine (CID 160617634) is 4-N-[(4-aminocyclohexyl)methyl]-2-N-[(3-chloro-4-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(5-chloro-2-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(5-chloro-2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2,3-difluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(3,4-difluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine.

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

The canonical SMILES for 4-N-[(4-aminocyclohexyl)methyl]-2-N-[(3-chloro-4-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(5-chloro-2-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(5-chloro-2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2,3-difluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(3,4-difluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine is Cc1ccc(Cl)cc1CNc1ncc([N+](=O)[O-])c(NCC2CCC(N)CC2)n1.NC1CCC(CNc2nc(NCc3cc(Cl)ccc3F)ncc2[N+](=O)[O-])CC1.NC1CCC(CNc2nc(NCc3ccc(F)c(Cl)c3)ncc2[N+](=O)[O-])CC1.NC1CCC(CNc2nc(NCc3ccc(F)c(F)c3)ncc2[N+](=O)[O-])CC1.NC1CCC(CNc2nc(NCc3cccc(F)c3F)ncc2[N+](=O)[O-])CC1.

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

The InChIKey is RGHIRWYJIIETNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN6O2.2C18H22ClFN6O2.2C18H22F2N6O2/c1-12-2-5-15(20)8-14(12)10-23-19-24-11-17(26(27)28)18(25-19)22-9-13-3-6-16(21)7-4-13;19-13-3-6-15(20)12(7-13)9-23-18-24-10-16(26(27)28)17(25-18)22-8-11-1-4-14(21)5-2-11;19-14-7-12(3-6-15(14)20)9-23-18-24-10-16(26(27)28)17(25-18)22-8-11-1-4-13(21)5-2-11;19-14-6-3-12(7-15(14)20)9-23-18-24-10-16(26(27)28)17(25-18)22-8-11-1-4-13(21)5-2-11;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/h2,5,8,11,13,16H,3-4,6-7,9-10,21H2,1H3,(H2,22,23,24,25);3,6-7,10-11,14H,1-2,4-5,8-9,21H2,(H2,22,23,24,25);2*3,6-7,10-11,13H,1-2,4-5,8-9,21H2,(H2,22,23,24,25);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-4-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(5-chloro-2-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(5-chloro-2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2,3-difluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(3,4-difluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine?

4-N-[(4-aminocyclohexyl)methyl]-2-N-[(3-chloro-4-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(5-chloro-2-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(5-chloro-2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2,3-difluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(3,4-difluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine has a molecular weight of 2007.45 g/mol, XLogP of 17.73, 35 rotatable bonds, 15 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[(4-aminocyclohexyl)methyl]-2-N-[(3-chloro-4-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(5-chloro-2-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(5-chloro-2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2,3-difluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(3,4-difluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 160617634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).