4-[(4-aminocyclohexyl)methoxy]-5-nitro-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine;4-N-[[4-(2,2-difluoroethylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;5-nitro-4-N-[[4-(2,2,2-trifluoroethylamino)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine

C78H94F14N24O12 — CID 158333760

About 4-[(4-aminocyclohexyl)methoxy]-5-nitro-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine;4-N-[[4-(2,2-difluoroethylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;5-nitro-4-N-[[4-(2,2,2-trifluoroethylamino)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine

4-[(4-aminocyclohexyl)methoxy]-5-nitro-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine;4-N-[[4-(2,2-difluoroethylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;5-nitro-4-N-[[4-(2,2,2-trifluoroethylamino)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine (PubChem CID 158333760) has the molecular formula C78H94F14N24O12 and a molecular weight of 1825.74 g/mol. Its IUPAC name is 4-[(4-aminocyclohexyl)methoxy]-5-nitro-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine;4-N-[[4-(2,2-difluoroethylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;5-nitro-4-N-[[4-(2,2,2-trifluoroethylamino)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-[(4-aminocyclohexyl)methoxy]-5-nitro-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine;4-N-[[4-(2,2-difluoroethylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;5-nitro-4-N-[[4-(2,2,2-trifluoroethylamino)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
• PubChem CID: 158333760
• Molecular Formula: C78H94F14N24O12
• Molecular Weight: 1825.74 g/mol
• Exact Mass: 1824.73
• IUPAC Name: 4-[(4-aminocyclohexyl)methoxy]-5-nitro-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine;4-N-[[4-(2,2-difluoroethylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;5-nitro-4-N-[[4-(2,2,2-trifluoroethylamino)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
• SMILES: NC1CCC(CNc2nc(NCc3ccccn3)ncc2[N+](=O)[O-])CC1.NC1CCC(COc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1.O=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(NCC(F)(F)F)CC1.O=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(NCC(F)F)CC1
• InChI: InChI=1S/C21H24F6N6O3.C21H25F5N6O3.C19H22F3N5O4.C17H23N7O2/c22-20(23,24)12-31-15-7-5-13(6-8-15)9-28-18-16(33(34)35)11-30-19(32-18)29-10-14-3-1-2-4-17(14)36-21(25,26)27;22-18(23)12-27-15-7-5-13(6-8-15)9-28-19-16(32(33)34)11-30-20(31-19)29-10-14-3-1-2-4-17(14)35-21(24,25)26;20-19(21,22)31-16-4-2-1-3-13(16)9-24-18-25-10-15(27(28)29)17(26-18)30-11-12-5-7-14(23)8-6-12;18-13-6-4-12(5-7-13)9-20-16-15(24(25)26)11-22-17(23-16)21-10-14-3-1-2-8-19-14/h1-4,11,13,15,31H,5-10,12H2,(H2,28,29,30,32);1-4,11,13,15,18,27H,5-10,12H2,(H2,28,29,30,31);1-4,10,12,14H,5-9,11,23H2,(H,24,25,26);1-3,8,11-13H,4-7,9-10,18H2,(H2,20,21,22,23)
• InChIKey: GQIFTIOPCHLKCU-UHFFFAOYSA-N
• XLogP: 15.85
• TPSA: 485.80 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 32
• Rotatable Bonds: 36
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1825.74
LogP ≤ 5	15.85
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	32

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-[(4-aminocyclohexyl)methoxy]-5-nitro-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine;4-N-[[4-(2,2-difluoroethylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;5-nitro-4-N-[[4-(2,2,2-trifluoroethylamino)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine?

The IUPAC name of 4-[(4-aminocyclohexyl)methoxy]-5-nitro-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine;4-N-[[4-(2,2-difluoroethylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;5-nitro-4-N-[[4-(2,2,2-trifluoroethylamino)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine (CID 158333760) is 4-[(4-aminocyclohexyl)methoxy]-5-nitro-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine;4-N-[[4-(2,2-difluoroethylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;5-nitro-4-N-[[4-(2,2,2-trifluoroethylamino)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 4-[(4-aminocyclohexyl)methoxy]-5-nitro-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine;4-N-[[4-(2,2-difluoroethylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;5-nitro-4-N-[[4-(2,2,2-trifluoroethylamino)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine?

The canonical SMILES for 4-[(4-aminocyclohexyl)methoxy]-5-nitro-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine;4-N-[[4-(2,2-difluoroethylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;5-nitro-4-N-[[4-(2,2,2-trifluoroethylamino)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine is NC1CCC(CNc2nc(NCc3ccccn3)ncc2[N+](=O)[O-])CC1.NC1CCC(COc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1.O=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(NCC(F)(F)F)CC1.O=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(NCC(F)F)CC1.

What is the InChIKey of 4-[(4-aminocyclohexyl)methoxy]-5-nitro-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine;4-N-[[4-(2,2-difluoroethylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;5-nitro-4-N-[[4-(2,2,2-trifluoroethylamino)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine?

The InChIKey is GQIFTIOPCHLKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F6N6O3.C21H25F5N6O3.C19H22F3N5O4.C17H23N7O2/c22-20(23,24)12-31-15-7-5-13(6-8-15)9-28-18-16(33(34)35)11-30-19(32-18)29-10-14-3-1-2-4-17(14)36-21(25,26)27;22-18(23)12-27-15-7-5-13(6-8-15)9-28-19-16(32(33)34)11-30-20(31-19)29-10-14-3-1-2-4-17(14)35-21(24,25)26;20-19(21,22)31-16-4-2-1-3-13(16)9-24-18-25-10-15(27(28)29)17(26-18)30-11-12-5-7-14(23)8-6-12;18-13-6-4-12(5-7-13)9-20-16-15(24(25)26)11-22-17(23-16)21-10-14-3-1-2-8-19-14/h1-4,11,13,15,31H,5-10,12H2,(H2,28,29,30,32);1-4,11,13,15,18,27H,5-10,12H2,(H2,28,29,30,31);1-4,10,12,14H,5-9,11,23H2,(H,24,25,26);1-3,8,11-13H,4-7,9-10,18H2,(H2,20,21,22,23).

What are the key properties of 4-[(4-aminocyclohexyl)methoxy]-5-nitro-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine;4-N-[[4-(2,2-difluoroethylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;5-nitro-4-N-[[4-(2,2,2-trifluoroethylamino)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine?

4-[(4-aminocyclohexyl)methoxy]-5-nitro-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine;4-N-[[4-(2,2-difluoroethylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;5-nitro-4-N-[[4-(2,2,2-trifluoroethylamino)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine has a molecular weight of 1825.74 g/mol, XLogP of 15.85, 36 rotatable bonds, 11 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-aminocyclohexyl)methoxy]-5-nitro-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine;4-N-[[4-(2,2-difluoroethylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;5-nitro-4-N-[[4-(2,2,2-trifluoroethylamino)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 158333760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).