4-N-[(4-aminocyclohexyl)methyl]-2-N-[(4,5-dichloro-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;4-N-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;N-methyl-N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidin-3-yl]acetamide

C89H111Cl2F11N26O14S — CID 158700671

About 4-N-[(4-aminocyclohexyl)methyl]-2-N-[(4,5-dichloro-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;4-N-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;N-methyl-N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidin-3-yl]acetamide

4-N-[(4-aminocyclohexyl)methyl]-2-N-[(4,5-dichloro-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;4-N-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;N-methyl-N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidin-3-yl]acetamide (PubChem CID 158700671) has the molecular formula C89H111Cl2F11N26O14S and a molecular weight of 2080.99 g/mol. Its IUPAC name is 4-N-[(4-aminocyclohexyl)methyl]-2-N-[(4,5-dichloro-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;4-N-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;N-methyl-N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: 4-N-[(4-aminocyclohexyl)methyl]-2-N-[(4,5-dichloro-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;4-N-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;N-methyl-N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidin-3-yl]acetamide
• PubChem CID: 158700671
• Molecular Formula: C89H111Cl2F11N26O14S
• Molecular Weight: 2080.99 g/mol
• Exact Mass: 2078.77
• IUPAC Name: 4-N-[(4-aminocyclohexyl)methyl]-2-N-[(4,5-dichloro-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;4-N-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;N-methyl-N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidin-3-yl]acetamide
• SMILES: CC(=O)N(C)C1CCN(C2CCC(CNc3nc(NCc4ccccc4OC(F)(F)F)ncc3[N+](=O)[O-])CC2)C1.NC1CCC(CNc2nc(NCc3cncc(Cl)c3Cl)ncc2[N+](=O)[O-])CC1.O=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(N2CCC(F)(F)C2)CC1.O=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(N2CCS(=O)(=O)CC2)CC1
• InChI: InChI=1S/C26H34F3N7O4.C23H27F5N6O3.C23H29F3N6O5S.C17H21Cl2N7O2/c1-17(37)34(2)21-11-12-35(16-21)20-9-7-18(8-10-20)13-30-24-22(36(38)39)15-32-25(33-24)31-14-19-5-3-4-6-23(19)40-26(27,28)29;24-22(25)9-10-33(14-22)17-7-5-15(6-8-17)11-29-20-18(34(35)36)13-31-21(32-20)30-12-16-3-1-2-4-19(16)37-23(26,27)28;24-23(25,26)37-20-4-2-1-3-17(20)14-28-22-29-15-19(32(33)34)21(30-22)27-13-16-5-7-18(8-6-16)31-9-11-38(35,36)12-10-31;18-13-8-21-6-11(15(13)19)7-23-17-24-9-14(26(27)28)16(25-17)22-5-10-1-3-12(20)4-2-10/h3-6,15,18,20-21H,7-14,16H2,1-2H3,(H2,30,31,32,33);1-4,13,15,17H,5-12,14H2,(H2,29,30,31,32);1-4,15-16,18H,5-14H2,(H2,27,28,29,30);6,8-10,12H,1-5,7,20H2,(H2,22,23,24,25)
• InChIKey: IHMTWPBYTLILMU-UHFFFAOYSA-N
• XLogP: 16.85
• TPSA: 502.69 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 35
• Rotatable Bonds: 35
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2080.99
LogP ≤ 5	16.85
H-Bond Donors ≤ 5	9
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-[(4,5-dichloro-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;4-N-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;N-methyl-N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidin-3-yl]acetamide?

The IUPAC name of 4-N-[(4-aminocyclohexyl)methyl]-2-N-[(4,5-dichloro-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;4-N-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;N-methyl-N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidin-3-yl]acetamide (CID 158700671) is 4-N-[(4-aminocyclohexyl)methyl]-2-N-[(4,5-dichloro-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;4-N-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;N-methyl-N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidin-3-yl]acetamide.

What is the SMILES notation for 4-N-[(4-aminocyclohexyl)methyl]-2-N-[(4,5-dichloro-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;4-N-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;N-methyl-N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidin-3-yl]acetamide?

The canonical SMILES for 4-N-[(4-aminocyclohexyl)methyl]-2-N-[(4,5-dichloro-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;4-N-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;N-methyl-N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidin-3-yl]acetamide is CC(=O)N(C)C1CCN(C2CCC(CNc3nc(NCc4ccccc4OC(F)(F)F)ncc3[N+](=O)[O-])CC2)C1.NC1CCC(CNc2nc(NCc3cncc(Cl)c3Cl)ncc2[N+](=O)[O-])CC1.O=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(N2CCC(F)(F)C2)CC1.O=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(N2CCS(=O)(=O)CC2)CC1.

What is the InChIKey of 4-N-[(4-aminocyclohexyl)methyl]-2-N-[(4,5-dichloro-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;4-N-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;N-methyl-N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidin-3-yl]acetamide?

The InChIKey is IHMTWPBYTLILMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F3N7O4.C23H27F5N6O3.C23H29F3N6O5S.C17H21Cl2N7O2/c1-17(37)34(2)21-11-12-35(16-21)20-9-7-18(8-10-20)13-30-24-22(36(38)39)15-32-25(33-24)31-14-19-5-3-4-6-23(19)40-26(27,28)29;24-22(25)9-10-33(14-22)17-7-5-15(6-8-17)11-29-20-18(34(35)36)13-31-21(32-20)30-12-16-3-1-2-4-19(16)37-23(26,27)28;24-23(25,26)37-20-4-2-1-3-17(20)14-28-22-29-15-19(32(33)34)21(30-22)27-13-16-5-7-18(8-6-16)31-9-11-38(35,36)12-10-31;18-13-8-21-6-11(15(13)19)7-23-17-24-9-14(26(27)28)16(25-17)22-5-10-1-3-12(20)4-2-10/h3-6,15,18,20-21H,7-14,16H2,1-2H3,(H2,30,31,32,33);1-4,13,15,17H,5-12,14H2,(H2,29,30,31,32);1-4,15-16,18H,5-14H2,(H2,27,28,29,30);6,8-10,12H,1-5,7,20H2,(H2,22,23,24,25).

What are the key properties of 4-N-[(4-aminocyclohexyl)methyl]-2-N-[(4,5-dichloro-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;4-N-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;N-methyl-N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidin-3-yl]acetamide?

4-N-[(4-aminocyclohexyl)methyl]-2-N-[(4,5-dichloro-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;4-N-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;N-methyl-N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidin-3-yl]acetamide has a molecular weight of 2080.99 g/mol, XLogP of 16.85, 35 rotatable bonds, 9 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[(4-aminocyclohexyl)methyl]-2-N-[(4,5-dichloro-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[[4-(3,3-difluoropyrrolidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;4-N-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;N-methyl-N-[1-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 158700671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).