4-N-[(4-aminocyclohexyl)methyl]-2-N-[(3-bromophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(5-chloro-2-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(5-methyl-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(6-methyl-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine

C71H95BrClN27O8 — CID 158612544

About 4-N-[(4-aminocyclohexyl)methyl]-2-N-[(3-bromophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(5-chloro-2-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(5-methyl-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(6-methyl-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine

4-N-[(4-aminocyclohexyl)methyl]-2-N-[(3-bromophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(5-chloro-2-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(5-methyl-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(6-methyl-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine (PubChem CID 158612544) has the molecular formula C71H95BrClN27O8 and a molecular weight of 1570.08 g/mol. Its IUPAC name is 4-N-[(4-aminocyclohexyl)methyl]-2-N-[(3-bromophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(5-chloro-2-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(5-methyl-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(6-methyl-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-[(4-aminocyclohexyl)methyl]-2-N-[(3-bromophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(5-chloro-2-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(5-methyl-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(6-methyl-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine
• PubChem CID: 158612544
• Molecular Formula: C71H95BrClN27O8
• Molecular Weight: 1570.08 g/mol
• Exact Mass: 1567.67
• IUPAC Name: 4-N-[(4-aminocyclohexyl)methyl]-2-N-[(3-bromophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(5-chloro-2-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(5-methyl-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(6-methyl-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine
• SMILES: Cc1ccc(CNc2ncc([N+](=O)[O-])c(NCC3CCC(N)CC3)n2)cn1.Cc1cncc(CNc2ncc([N+](=O)[O-])c(NCC3CCC(N)CC3)n2)c1.NC1CCC(CNc2nc(NCc3ccc(Cl)cn3)ncc2[N+](=O)[O-])CC1.NC1CCC(CNc2nc(NCc3cccc(Br)c3)ncc2[N+](=O)[O-])CC1
• InChI: InChI=1S/C18H23BrN6O2.2C18H25N7O2.C17H22ClN7O2/c19-14-3-1-2-13(8-14)10-22-18-23-11-16(25(26)27)17(24-18)21-9-12-4-6-15(20)7-5-12;1-12-6-14(8-20-7-12)10-22-18-23-11-16(25(26)27)17(24-18)21-9-13-2-4-15(19)5-3-13;1-12-2-3-14(9-20-12)10-22-18-23-11-16(25(26)27)17(24-18)21-8-13-4-6-15(19)7-5-13;18-12-3-6-14(20-8-12)9-22-17-23-10-15(25(26)27)16(24-17)21-7-11-1-4-13(19)5-2-11/h1-3,8,11-12,15H,4-7,9-10,20H2,(H2,21,22,23,24);6-8,11,13,15H,2-5,9-10,19H2,1H3,(H2,21,22,23,24);2-3,9,11,13,15H,4-8,10,19H2,1H3,(H2,21,22,23,24);3,6,8,10-11,13H,1-2,4-5,7,9,19H2,(H2,21,22,23,24)
• InChIKey: HWZYNGFGOFJKRI-UHFFFAOYSA-N
• XLogP: 11.92
• TPSA: 514.67 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 31
• Rotatable Bonds: 28
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1570.08
LogP ≤ 5	11.92
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	31

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-bromophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(5-chloro-2-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(5-methyl-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(6-methyl-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine?

The IUPAC name of 4-N-[(4-aminocyclohexyl)methyl]-2-N-[(3-bromophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(5-chloro-2-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(5-methyl-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(6-methyl-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine (CID 158612544) is 4-N-[(4-aminocyclohexyl)methyl]-2-N-[(3-bromophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(5-chloro-2-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(5-methyl-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(6-methyl-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine.

What is the SMILES notation for 4-N-[(4-aminocyclohexyl)methyl]-2-N-[(3-bromophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(5-chloro-2-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(5-methyl-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(6-methyl-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine?

The canonical SMILES for 4-N-[(4-aminocyclohexyl)methyl]-2-N-[(3-bromophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(5-chloro-2-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(5-methyl-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(6-methyl-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine is Cc1ccc(CNc2ncc([N+](=O)[O-])c(NCC3CCC(N)CC3)n2)cn1.Cc1cncc(CNc2ncc([N+](=O)[O-])c(NCC3CCC(N)CC3)n2)c1.NC1CCC(CNc2nc(NCc3ccc(Cl)cn3)ncc2[N+](=O)[O-])CC1.NC1CCC(CNc2nc(NCc3cccc(Br)c3)ncc2[N+](=O)[O-])CC1.

What is the InChIKey of 4-N-[(4-aminocyclohexyl)methyl]-2-N-[(3-bromophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(5-chloro-2-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(5-methyl-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(6-methyl-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine?

The InChIKey is HWZYNGFGOFJKRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN6O2.2C18H25N7O2.C17H22ClN7O2/c19-14-3-1-2-13(8-14)10-22-18-23-11-16(25(26)27)17(24-18)21-9-12-4-6-15(20)7-5-12;1-12-6-14(8-20-7-12)10-22-18-23-11-16(25(26)27)17(24-18)21-9-13-2-4-15(19)5-3-13;1-12-2-3-14(9-20-12)10-22-18-23-11-16(25(26)27)17(24-18)21-8-13-4-6-15(19)7-5-13;18-12-3-6-14(20-8-12)9-22-17-23-10-15(25(26)27)16(24-17)21-7-11-1-4-13(19)5-2-11/h1-3,8,11-12,15H,4-7,9-10,20H2,(H2,21,22,23,24);6-8,11,13,15H,2-5,9-10,19H2,1H3,(H2,21,22,23,24);2-3,9,11,13,15H,4-8,10,19H2,1H3,(H2,21,22,23,24);3,6,8,10-11,13H,1-2,4-5,7,9,19H2,(H2,21,22,23,24).

What are the key properties of 4-N-[(4-aminocyclohexyl)methyl]-2-N-[(3-bromophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(5-chloro-2-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(5-methyl-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(6-methyl-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine?

4-N-[(4-aminocyclohexyl)methyl]-2-N-[(3-bromophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(5-chloro-2-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(5-methyl-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(6-methyl-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine has a molecular weight of 1570.08 g/mol, XLogP of 11.92, 28 rotatable bonds, 12 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[(4-aminocyclohexyl)methyl]-2-N-[(3-bromophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(5-chloro-2-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(5-methyl-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(6-methyl-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 158612544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).