4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-(quinolin-4-ylmethyl)pyrimidine-2,4-diamine;(2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-2-phenylethanol;bis(2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-1-phenylethanone)

C102H114F9N25O14 — CID 160756491

About 4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-(quinolin-4-ylmethyl)pyrimidine-2,4-diamine;(2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-2-phenylethanol;bis(2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-1-phenylethanone)

4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-(quinolin-4-ylmethyl)pyrimidine-2,4-diamine;(2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-2-phenylethanol;bis(2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-1-phenylethanone) (PubChem CID 160756491) has the molecular formula C102H114F9N25O14 and a molecular weight of 2085.18 g/mol. Its IUPAC name is 4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-(quinolin-4-ylmethyl)pyrimidine-2,4-diamine;(2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-2-phenylethanol;bis(2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-1-phenylethanone).

Molecular Properties

• Compound Name: 4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-(quinolin-4-ylmethyl)pyrimidine-2,4-diamine;(2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-2-phenylethanol;bis(2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-1-phenylethanone)
• PubChem CID: 160756491
• Molecular Formula: C102H114F9N25O14
• Molecular Weight: 2085.18 g/mol
• Exact Mass: 2083.88
• IUPAC Name: 4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-(quinolin-4-ylmethyl)pyrimidine-2,4-diamine;(2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-2-phenylethanol;bis(2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-1-phenylethanone)
• SMILES: NC1CCC(CNc2nc(NCc3ccnc4ccccc34)ncc2[N+](=O)[O-])CC1.O=C(CNC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1)c1ccccc1.O=C(CNC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1)c1ccccc1.O=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(N[C@H](CO)c2ccccc2)CC1
• InChI: InChI=1S/C27H31F3N6O4.2C27H29F3N6O4.C21H25N7O2/c28-27(29,30)40-24-9-5-4-8-20(24)15-32-26-33-16-23(36(38)39)25(35-26)31-14-18-10-12-21(13-11-18)34-22(17-37)19-6-2-1-3-7-19;2*28-27(29,30)40-24-9-5-4-8-20(24)15-33-26-34-16-22(36(38)39)25(35-26)32-14-18-10-12-21(13-11-18)31-17-23(37)19-6-2-1-3-7-19;22-16-7-5-14(6-8-16)11-24-20-19(28(29)30)13-26-21(27-20)25-12-15-9-10-23-18-4-2-1-3-17(15)18/h1-9,16,18,21-22,34,37H,10-15,17H2,(H2,31,32,33,35);2*1-9,16,18,21,31H,10-15,17H2,(H2,32,33,34,35);1-4,9-10,13-14,16H,5-8,11-12,22H2,(H2,24,25,26,27)/t18?,21?,22-;;;/m1.../s1
• InChIKey: RXMQBIMCEDQKDB-QSGMOBCFSA-N
• XLogP: 19.34
• TPSA: 528.98 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 35
• Rotatable Bonds: 43
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2085.18
LogP ≤ 5	19.34
H-Bond Donors ≤ 5	13
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]-5-nitro-2-N-(quinolin-4-ylmethyl)pyrimidine-2,4-diamine;(2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-2-phenylethanol;bis(2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-1-phenylethanone)?

The IUPAC name of 4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-(quinolin-4-ylmethyl)pyrimidine-2,4-diamine;(2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-2-phenylethanol;bis(2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-1-phenylethanone) (CID 160756491) is 4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-(quinolin-4-ylmethyl)pyrimidine-2,4-diamine;(2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-2-phenylethanol;bis(2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-1-phenylethanone).

What is the SMILES notation for 4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-(quinolin-4-ylmethyl)pyrimidine-2,4-diamine;(2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-2-phenylethanol;bis(2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-1-phenylethanone)?

The canonical SMILES for 4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-(quinolin-4-ylmethyl)pyrimidine-2,4-diamine;(2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-2-phenylethanol;bis(2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-1-phenylethanone) is NC1CCC(CNc2nc(NCc3ccnc4ccccc34)ncc2[N+](=O)[O-])CC1.O=C(CNC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1)c1ccccc1.O=C(CNC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1)c1ccccc1.O=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(N[C@H](CO)c2ccccc2)CC1.

What is the InChIKey of 4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-(quinolin-4-ylmethyl)pyrimidine-2,4-diamine;(2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-2-phenylethanol;bis(2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-1-phenylethanone)?

The InChIKey is RXMQBIMCEDQKDB-QSGMOBCFSA-N. The full InChI is InChI=1S/C27H31F3N6O4.2C27H29F3N6O4.C21H25N7O2/c28-27(29,30)40-24-9-5-4-8-20(24)15-32-26-33-16-23(36(38)39)25(35-26)31-14-18-10-12-21(13-11-18)34-22(17-37)19-6-2-1-3-7-19;2*28-27(29,30)40-24-9-5-4-8-20(24)15-33-26-34-16-22(36(38)39)25(35-26)32-14-18-10-12-21(13-11-18)31-17-23(37)19-6-2-1-3-7-19;22-16-7-5-14(6-8-16)11-24-20-19(28(29)30)13-26-21(27-20)25-12-15-9-10-23-18-4-2-1-3-17(15)18/h1-9,16,18,21-22,34,37H,10-15,17H2,(H2,31,32,33,35);2*1-9,16,18,21,31H,10-15,17H2,(H2,32,33,34,35);1-4,9-10,13-14,16H,5-8,11-12,22H2,(H2,24,25,26,27)/t18?,21?,22-;;;/m1.../s1.

What are the key properties of 4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-(quinolin-4-ylmethyl)pyrimidine-2,4-diamine;(2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-2-phenylethanol;bis(2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-1-phenylethanone)?

4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-(quinolin-4-ylmethyl)pyrimidine-2,4-diamine;(2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-2-phenylethanol;bis(2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-1-phenylethanone) has a molecular weight of 2085.18 g/mol, XLogP of 19.34, 43 rotatable bonds, 13 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-(quinolin-4-ylmethyl)pyrimidine-2,4-diamine;(2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-2-phenylethanol;bis(2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-1-phenylethanone) is sourced from PubChem (CID 160756491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).