4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[2-(difluoromethoxy)phenyl]methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[[4-(azetidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrimidine-2,4-diamine;5-nitro-4-N-[[4-(2-pyridin-3-ylethylamino)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine

C103H129ClF9N33O14 — CID 159735995

About 4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[2-(difluoromethoxy)phenyl]methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[[4-(azetidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrimidine-2,4-diamine;5-nitro-4-N-[[4-(2-pyridin-3-ylethylamino)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine

4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[2-(difluoromethoxy)phenyl]methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[[4-(azetidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrimidine-2,4-diamine;5-nitro-4-N-[[4-(2-pyridin-3-ylethylamino)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine (PubChem CID 159735995) has the molecular formula C103H129ClF9N33O14 and a molecular weight of 2259.82 g/mol. Its IUPAC name is 4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[2-(difluoromethoxy)phenyl]methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[[4-(azetidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrimidine-2,4-diamine;5-nitro-4-N-[[4-(2-pyridin-3-ylethylamino)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[2-(difluoromethoxy)phenyl]methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[[4-(azetidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrimidine-2,4-diamine;5-nitro-4-N-[[4-(2-pyridin-3-ylethylamino)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
• PubChem CID: 159735995
• Molecular Formula: C103H129ClF9N33O14
• Molecular Weight: 2259.82 g/mol
• Exact Mass: 2257.99
• IUPAC Name: 4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[2-(difluoromethoxy)phenyl]methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[[4-(azetidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrimidine-2,4-diamine;5-nitro-4-N-[[4-(2-pyridin-3-ylethylamino)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
• SMILES: COc1ncc(F)cc1CNc1ncc([N+](=O)[O-])c(NCC2CCC(N)CC2)n1.NC1CCC(CNc2nc(NCc3ccccc3Cl)ncc2[N+](=O)[O-])CC1.NC1CCC(CNc2nc(NCc3ccccc3OC(F)F)ncc2[N+](=O)[O-])CC1.O=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(NCCc2cccnc2)CC1.O=[N+]([O-])c1cnc(NCc2cccnc2OCC(F)(F)F)nc1NCC1CCC(N2CCC2)CC1
• InChI: InChI=1S/C26H30F3N7O3.C22H28F3N7O3.C19H24F2N6O3.C18H23ClN6O2.C18H24FN7O3/c27-26(28,29)39-23-6-2-1-5-20(23)16-33-25-34-17-22(36(37)38)24(35-25)32-15-19-7-9-21(10-8-19)31-13-11-18-4-3-12-30-14-18;23-22(24,25)14-35-20-16(3-1-8-26-20)12-28-21-29-13-18(32(33)34)19(30-21)27-11-15-4-6-17(7-5-15)31-9-2-10-31;20-18(21)30-16-4-2-1-3-13(16)10-24-19-25-11-15(27(28)29)17(26-19)23-9-12-5-7-14(22)8-6-12;19-15-4-2-1-3-13(15)10-22-18-23-11-16(25(26)27)17(24-18)21-9-12-5-7-14(20)8-6-12;1-29-17-12(6-13(19)9-22-17)8-23-18-24-10-15(26(27)28)16(25-18)21-7-11-2-4-14(20)5-3-11/h1-6,12,14,17,19,21,31H,7-11,13,15-16H2,(H2,32,33,34,35);1,3,8,13,15,17H,2,4-7,9-12,14H2,(H2,27,28,29,30);1-4,11-12,14,18H,5-10,22H2,(H2,23,24,25,26);1-4,11-12,14H,5-10,20H2,(H2,21,22,23,24);6,9-11,14H,2-5,7-8,20H2,1H3,(H2,21,23,24,25)
• InChIKey: NBVRYEYAIRSZMU-UHFFFAOYSA-N
• XLogP: 18.68
• TPSA: 633.82 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 42
• Rotatable Bonds: 46
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2259.82
LogP ≤ 5	18.68
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	42

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-chlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[2-(difluoromethoxy)phenyl]methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[[4-(azetidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrimidine-2,4-diamine;5-nitro-4-N-[[4-(2-pyridin-3-ylethylamino)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine?

The IUPAC name of 4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[2-(difluoromethoxy)phenyl]methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[[4-(azetidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrimidine-2,4-diamine;5-nitro-4-N-[[4-(2-pyridin-3-ylethylamino)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine (CID 159735995) is 4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[2-(difluoromethoxy)phenyl]methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[[4-(azetidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrimidine-2,4-diamine;5-nitro-4-N-[[4-(2-pyridin-3-ylethylamino)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[2-(difluoromethoxy)phenyl]methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[[4-(azetidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrimidine-2,4-diamine;5-nitro-4-N-[[4-(2-pyridin-3-ylethylamino)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine?

The canonical SMILES for 4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[2-(difluoromethoxy)phenyl]methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[[4-(azetidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrimidine-2,4-diamine;5-nitro-4-N-[[4-(2-pyridin-3-ylethylamino)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine is COc1ncc(F)cc1CNc1ncc([N+](=O)[O-])c(NCC2CCC(N)CC2)n1.NC1CCC(CNc2nc(NCc3ccccc3Cl)ncc2[N+](=O)[O-])CC1.NC1CCC(CNc2nc(NCc3ccccc3OC(F)F)ncc2[N+](=O)[O-])CC1.O=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(NCCc2cccnc2)CC1.O=[N+]([O-])c1cnc(NCc2cccnc2OCC(F)(F)F)nc1NCC1CCC(N2CCC2)CC1.

What is the InChIKey of 4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[2-(difluoromethoxy)phenyl]methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[[4-(azetidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrimidine-2,4-diamine;5-nitro-4-N-[[4-(2-pyridin-3-ylethylamino)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine?

The InChIKey is NBVRYEYAIRSZMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N7O3.C22H28F3N7O3.C19H24F2N6O3.C18H23ClN6O2.C18H24FN7O3/c27-26(28,29)39-23-6-2-1-5-20(23)16-33-25-34-17-22(36(37)38)24(35-25)32-15-19-7-9-21(10-8-19)31-13-11-18-4-3-12-30-14-18;23-22(24,25)14-35-20-16(3-1-8-26-20)12-28-21-29-13-18(32(33)34)19(30-21)27-11-15-4-6-17(7-5-15)31-9-2-10-31;20-18(21)30-16-4-2-1-3-13(16)10-24-19-25-11-15(27(28)29)17(26-19)23-9-12-5-7-14(22)8-6-12;19-15-4-2-1-3-13(15)10-22-18-23-11-16(25(26)27)17(24-18)21-9-12-5-7-14(20)8-6-12;1-29-17-12(6-13(19)9-22-17)8-23-18-24-10-15(26(27)28)16(25-18)21-7-11-2-4-14(20)5-3-11/h1-6,12,14,17,19,21,31H,7-11,13,15-16H2,(H2,32,33,34,35);1,3,8,13,15,17H,2,4-7,9-12,14H2,(H2,27,28,29,30);1-4,11-12,14,18H,5-10,22H2,(H2,23,24,25,26);1-4,11-12,14H,5-10,20H2,(H2,21,22,23,24);6,9-11,14H,2-5,7-8,20H2,1H3,(H2,21,23,24,25).

What are the key properties of 4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[2-(difluoromethoxy)phenyl]methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[[4-(azetidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrimidine-2,4-diamine;5-nitro-4-N-[[4-(2-pyridin-3-ylethylamino)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine?

4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[2-(difluoromethoxy)phenyl]methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[[4-(azetidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrimidine-2,4-diamine;5-nitro-4-N-[[4-(2-pyridin-3-ylethylamino)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine has a molecular weight of 2259.82 g/mol, XLogP of 18.68, 46 rotatable bonds, 14 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[2-(difluoromethoxy)phenyl]methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[[4-(azetidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrimidine-2,4-diamine;5-nitro-4-N-[[4-(2-pyridin-3-ylethylamino)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 159735995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).