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

C72H88Cl4F4N24O8 — CID 158547085

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

4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-chloro-4-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(4-chloro-2-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(3,5-dichlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(3,5-difluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine (PubChem CID 158547085) has the molecular formula C72H88Cl4F4N24O8 and a molecular weight of 1635.46 g/mol. Its IUPAC name is 4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-chloro-4-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(4-chloro-2-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(3,5-dichlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(3,5-difluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-chloro-4-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(4-chloro-2-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(3,5-dichlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(3,5-difluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine
• PubChem CID: 158547085
• Molecular Formula: C72H88Cl4F4N24O8
• Molecular Weight: 1635.46 g/mol
• Exact Mass: 1632.59
• IUPAC Name: 4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-chloro-4-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(4-chloro-2-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(3,5-dichlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(3,5-difluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine
• SMILES: NC1CCC(CNc2nc(NCc3cc(Cl)cc(Cl)c3)ncc2[N+](=O)[O-])CC1.NC1CCC(CNc2nc(NCc3cc(F)cc(F)c3)ncc2[N+](=O)[O-])CC1.NC1CCC(CNc2nc(NCc3ccc(Cl)cc3F)ncc2[N+](=O)[O-])CC1.NC1CCC(CNc2nc(NCc3ccc(F)cc3Cl)ncc2[N+](=O)[O-])CC1
• InChI: InChI=1S/C18H22Cl2N6O2.2C18H22ClFN6O2.C18H22F2N6O2/c19-13-5-12(6-14(20)7-13)9-23-18-24-10-16(26(27)28)17(25-18)22-8-11-1-3-15(21)4-2-11;19-15-7-13(20)4-3-12(15)9-23-18-24-10-16(26(27)28)17(25-18)22-8-11-1-5-14(21)6-2-11;19-13-4-3-12(15(20)7-13)9-23-18-24-10-16(26(27)28)17(25-18)22-8-11-1-5-14(21)6-2-11;19-13-5-12(6-14(20)7-13)9-23-18-24-10-16(26(27)28)17(25-18)22-8-11-1-3-15(21)4-2-11/h5-7,10-11,15H,1-4,8-9,21H2,(H2,22,23,24,25);2*3-4,7,10-11,14H,1-2,5-6,8-9,21H2,(H2,22,23,24,25);5-7,10-11,15H,1-4,8-9,21H2,(H2,22,23,24,25)
• InChIKey: HPGGWJBGWWRDFC-UHFFFAOYSA-N
• XLogP: 14.88
• TPSA: 476.00 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 28
• Rotatable Bonds: 28
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1635.46
LogP ≤ 5	14.88
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	28

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

The IUPAC name of 4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-chloro-4-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(4-chloro-2-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(3,5-dichlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(3,5-difluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine (CID 158547085) is 4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-chloro-4-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(4-chloro-2-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(3,5-dichlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(3,5-difluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine.

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

The canonical SMILES for 4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-chloro-4-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(4-chloro-2-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(3,5-dichlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(3,5-difluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine is NC1CCC(CNc2nc(NCc3cc(Cl)cc(Cl)c3)ncc2[N+](=O)[O-])CC1.NC1CCC(CNc2nc(NCc3cc(F)cc(F)c3)ncc2[N+](=O)[O-])CC1.NC1CCC(CNc2nc(NCc3ccc(Cl)cc3F)ncc2[N+](=O)[O-])CC1.NC1CCC(CNc2nc(NCc3ccc(F)cc3Cl)ncc2[N+](=O)[O-])CC1.

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

The InChIKey is HPGGWJBGWWRDFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22Cl2N6O2.2C18H22ClFN6O2.C18H22F2N6O2/c19-13-5-12(6-14(20)7-13)9-23-18-24-10-16(26(27)28)17(25-18)22-8-11-1-3-15(21)4-2-11;19-15-7-13(20)4-3-12(15)9-23-18-24-10-16(26(27)28)17(25-18)22-8-11-1-5-14(21)6-2-11;19-13-4-3-12(15(20)7-13)9-23-18-24-10-16(26(27)28)17(25-18)22-8-11-1-5-14(21)6-2-11;19-13-5-12(6-14(20)7-13)9-23-18-24-10-16(26(27)28)17(25-18)22-8-11-1-3-15(21)4-2-11/h5-7,10-11,15H,1-4,8-9,21H2,(H2,22,23,24,25);2*3-4,7,10-11,14H,1-2,5-6,8-9,21H2,(H2,22,23,24,25);5-7,10-11,15H,1-4,8-9,21H2,(H2,22,23,24,25).

What are the key properties of 4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-chloro-4-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(4-chloro-2-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(3,5-dichlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(3,5-difluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine?

4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-chloro-4-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(4-chloro-2-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(3,5-dichlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(3,5-difluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine has a molecular weight of 1635.46 g/mol, XLogP of 14.88, 28 rotatable bonds, 12 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-chloro-4-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(4-chloro-2-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(3,5-dichlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(3,5-difluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 158547085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).