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-(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

C85H105ClF8N26O11 — CID 160791888

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-(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-(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 160791888) has the molecular formula C85H105ClF8N26O11 and a molecular weight of 1854.38 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-(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-(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: 160791888
• Molecular Formula: C85H105ClF8N26O11
• Molecular Weight: 1854.38 g/mol
• Exact Mass: 1852.80
• 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-(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: 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/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/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)
• InChIKey: SBXWMUSRZHFKST-UHFFFAOYSA-N
• XLogP: 16.21
• TPSA: 492.70 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 33
• Rotatable Bonds: 38
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1854.38
LogP ≤ 5	16.21
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	33

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-(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-(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 160791888) 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-(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-(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-(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 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-(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 SBXWMUSRZHFKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N7O3.C22H28F3N7O3.C19H24F2N6O3.C18H23ClN6O2/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/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).

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-(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-(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 1854.38 g/mol, XLogP of 16.21, 38 rotatable bonds, 11 hydrogen bond donors, and 33 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-(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 160791888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).