4-N-[(4-aminocyclohexyl)methyl]-2-N-[(4-bromo-2-fluorophenyl)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

C90H110BrCl4F5N30O10 — CID 159250375

About 4-N-[(4-aminocyclohexyl)methyl]-2-N-[(4-bromo-2-fluorophenyl)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

4-N-[(4-aminocyclohexyl)methyl]-2-N-[(4-bromo-2-fluorophenyl)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 159250375) has the molecular formula C90H110BrCl4F5N30O10 and a molecular weight of 2088.78 g/mol. Its IUPAC name is 4-N-[(4-aminocyclohexyl)methyl]-2-N-[(4-bromo-2-fluorophenyl)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.

Molecular Properties

• Compound Name: 4-N-[(4-aminocyclohexyl)methyl]-2-N-[(4-bromo-2-fluorophenyl)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: 159250375
• Molecular Formula: C90H110BrCl4F5N30O10
• Molecular Weight: 2088.78 g/mol
• Exact Mass: 2084.69
• IUPAC Name: 4-N-[(4-aminocyclohexyl)methyl]-2-N-[(4-bromo-2-fluorophenyl)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
• 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(Br)cc3F)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/C18H22BrFN6O2.C18H22Cl2N6O2.2C18H22ClFN6O2.C18H22F2N6O2/c19-13-4-3-12(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;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/h3-4,7,10-11,14H,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);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: KVFKUGHSIKFJHK-UHFFFAOYSA-N
• XLogP: 18.70
• 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	2088.78
LogP ≤ 5	18.70
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-[(4-bromo-2-fluorophenyl)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?

The IUPAC name of 4-N-[(4-aminocyclohexyl)methyl]-2-N-[(4-bromo-2-fluorophenyl)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 (CID 159250375) is 4-N-[(4-aminocyclohexyl)methyl]-2-N-[(4-bromo-2-fluorophenyl)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.

What is the SMILES notation for 4-N-[(4-aminocyclohexyl)methyl]-2-N-[(4-bromo-2-fluorophenyl)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?

The canonical SMILES for 4-N-[(4-aminocyclohexyl)methyl]-2-N-[(4-bromo-2-fluorophenyl)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 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(Br)cc3F)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-[(4-bromo-2-fluorophenyl)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?

The InChIKey is KVFKUGHSIKFJHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrFN6O2.C18H22Cl2N6O2.2C18H22ClFN6O2.C18H22F2N6O2/c19-13-4-3-12(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;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/h3-4,7,10-11,14H,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);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-[(4-bromo-2-fluorophenyl)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?

4-N-[(4-aminocyclohexyl)methyl]-2-N-[(4-bromo-2-fluorophenyl)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 2088.78 g/mol, XLogP of 18.70, 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-[(4-bromo-2-fluorophenyl)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 is sourced from PubChem (CID 159250375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).