4-N-[[4-[(4-chloro-1-methylpyrazol-3-yl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;4-N-[[4-[(3,5-dichloro-4-pyridinyl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]acetamide;5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]-4-N-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidine-2,4-diamine

C96H107Cl3F15N29O13 — CID 160890726

About 4-N-[[4-[(4-chloro-1-methylpyrazol-3-yl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;4-N-[[4-[(3,5-dichloro-4-pyridinyl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]acetamide;5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]-4-N-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidine-2,4-diamine

4-N-[[4-[(4-chloro-1-methylpyrazol-3-yl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;4-N-[[4-[(3,5-dichloro-4-pyridinyl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]acetamide;5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]-4-N-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidine-2,4-diamine (PubChem CID 160890726) has the molecular formula C96H107Cl3F15N29O13 and a molecular weight of 2266.43 g/mol. Its IUPAC name is 4-N-[[4-[(4-chloro-1-methylpyrazol-3-yl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;4-N-[[4-[(3,5-dichloro-4-pyridinyl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]acetamide;5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]-4-N-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-[[4-[(4-chloro-1-methylpyrazol-3-yl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;4-N-[[4-[(3,5-dichloro-4-pyridinyl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]acetamide;5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]-4-N-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidine-2,4-diamine
• PubChem CID: 160890726
• Molecular Formula: C96H107Cl3F15N29O13
• Molecular Weight: 2266.43 g/mol
• Exact Mass: 2263.74
• IUPAC Name: 4-N-[[4-[(4-chloro-1-methylpyrazol-3-yl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;4-N-[[4-[(3,5-dichloro-4-pyridinyl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]acetamide;5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]-4-N-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidine-2,4-diamine
• SMILES: Cn1cc(Cl)c(CNC2CCC(CNc3nc(NCc4ccccc4OC(F)(F)F)ncc3[N+](=O)[O-])CC2)n1.NC(=O)CNC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1.O=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(NCc2c(Cl)cncc2Cl)CC1.O=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(NCc2ccc(C(F)(F)F)nc2)CC1
• InChI: InChI=1S/C26H27F6N7O3.C25H26Cl2F3N7O3.C24H28ClF3N8O3.C21H26F3N7O4/c27-25(28,29)22-10-7-17(13-34-22)12-33-19-8-5-16(6-9-19)11-35-23-20(39(40)41)15-37-24(38-23)36-14-18-3-1-2-4-21(18)42-26(30,31)32;26-19-12-31-13-20(27)18(19)11-32-17-7-5-15(6-8-17)9-33-23-21(37(38)39)14-35-24(36-23)34-10-16-3-1-2-4-22(16)40-25(28,29)30;1-35-14-18(25)19(34-35)12-29-17-8-6-15(7-9-17)10-30-22-20(36(37)38)13-32-23(33-22)31-11-16-4-2-3-5-21(16)39-24(26,27)28;22-21(23,24)35-17-4-2-1-3-14(17)10-28-20-29-11-16(31(33)34)19(30-20)27-9-13-5-7-15(8-6-13)26-12-18(25)32/h1-4,7,10,13,15-16,19,33H,5-6,8-9,11-12,14H2,(H2,35,36,37,38);1-4,12-15,17,32H,5-11H2,(H2,33,34,35,36);2-5,13-15,17,29H,6-12H2,1H3,(H2,30,31,32,33);1-4,11,13,15,26H,5-10,12H2,(H2,25,32)(H2,27,28,29,30)
• InChIKey: SOFSCQSLFWZAEX-UHFFFAOYSA-N
• XLogP: 20.41
• TPSA: 543.65 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 37
• Rotatable Bonds: 44
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2266.43
LogP ≤ 5	20.41
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	37

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-[(4-chloro-1-methylpyrazol-3-yl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;4-N-[[4-[(3,5-dichloro-4-pyridinyl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]acetamide;5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]-4-N-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidine-2,4-diamine?

The IUPAC name of 4-N-[[4-[(4-chloro-1-methylpyrazol-3-yl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;4-N-[[4-[(3,5-dichloro-4-pyridinyl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]acetamide;5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]-4-N-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidine-2,4-diamine (CID 160890726) is 4-N-[[4-[(4-chloro-1-methylpyrazol-3-yl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;4-N-[[4-[(3,5-dichloro-4-pyridinyl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]acetamide;5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]-4-N-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 4-N-[[4-[(4-chloro-1-methylpyrazol-3-yl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;4-N-[[4-[(3,5-dichloro-4-pyridinyl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]acetamide;5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]-4-N-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidine-2,4-diamine?

The canonical SMILES for 4-N-[[4-[(4-chloro-1-methylpyrazol-3-yl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;4-N-[[4-[(3,5-dichloro-4-pyridinyl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]acetamide;5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]-4-N-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidine-2,4-diamine is Cn1cc(Cl)c(CNC2CCC(CNc3nc(NCc4ccccc4OC(F)(F)F)ncc3[N+](=O)[O-])CC2)n1.NC(=O)CNC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1.O=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(NCc2c(Cl)cncc2Cl)CC1.O=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(NCc2ccc(C(F)(F)F)nc2)CC1.

What is the InChIKey of 4-N-[[4-[(4-chloro-1-methylpyrazol-3-yl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;4-N-[[4-[(3,5-dichloro-4-pyridinyl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]acetamide;5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]-4-N-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidine-2,4-diamine?

The InChIKey is SOFSCQSLFWZAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F6N7O3.C25H26Cl2F3N7O3.C24H28ClF3N8O3.C21H26F3N7O4/c27-25(28,29)22-10-7-17(13-34-22)12-33-19-8-5-16(6-9-19)11-35-23-20(39(40)41)15-37-24(38-23)36-14-18-3-1-2-4-21(18)42-26(30,31)32;26-19-12-31-13-20(27)18(19)11-32-17-7-5-15(6-8-17)9-33-23-21(37(38)39)14-35-24(36-23)34-10-16-3-1-2-4-22(16)40-25(28,29)30;1-35-14-18(25)19(34-35)12-29-17-8-6-15(7-9-17)10-30-22-20(36(37)38)13-32-23(33-22)31-11-16-4-2-3-5-21(16)39-24(26,27)28;22-21(23,24)35-17-4-2-1-3-14(17)10-28-20-29-11-16(31(33)34)19(30-20)27-9-13-5-7-15(8-6-13)26-12-18(25)32/h1-4,7,10,13,15-16,19,33H,5-6,8-9,11-12,14H2,(H2,35,36,37,38);1-4,12-15,17,32H,5-11H2,(H2,33,34,35,36);2-5,13-15,17,29H,6-12H2,1H3,(H2,30,31,32,33);1-4,11,13,15,26H,5-10,12H2,(H2,25,32)(H2,27,28,29,30).

What are the key properties of 4-N-[[4-[(4-chloro-1-methylpyrazol-3-yl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;4-N-[[4-[(3,5-dichloro-4-pyridinyl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]acetamide;5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]-4-N-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidine-2,4-diamine?

4-N-[[4-[(4-chloro-1-methylpyrazol-3-yl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;4-N-[[4-[(3,5-dichloro-4-pyridinyl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]acetamide;5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]-4-N-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidine-2,4-diamine has a molecular weight of 2266.43 g/mol, XLogP of 20.41, 44 rotatable bonds, 13 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[[4-[(4-chloro-1-methylpyrazol-3-yl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;4-N-[[4-[(3,5-dichloro-4-pyridinyl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]acetamide;5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]-4-N-[[4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 160890726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).