4-N-[[4-(benzylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;4-N-[[4-[bis(pyridin-2-ylmethyl)amino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;4-N-[[4-(dibenzylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;5-nitro-4-N-[[4-(pyridin-3-ylmethylamino)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine

C115H125F12N27O12 — CID 159330114

IUPAC4-N-[[4-(benzylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;4-N-[[4-[bis(pyridin-2-ylmethyl)amino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;4-N-[[4-(dibenzylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;5-nitro-4-N-[[4-(pyridin-3-ylmethylamino)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
SMILESO=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(N(Cc2ccccc2)Cc2ccccc2)CC1.O=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(N(Cc2ccccn2)Cc2ccccn2)CC1.O=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(NCc2ccccc2)CC1.O=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(NCc2cccnc2)CC1
InChIInChI=1S/C33H35F3N6O3.C31H33F3N8O3.C26H29F3N6O3.C25H28F3N7O3/c34-33(35,36)45-30-14-8-7-13-27(30)20-38-32-39-21-29(42(43)44)31(40-32)37-19-24-15-17-28(18-16-24)41(22-25-9-3-1-4-10-25)23-26-11-5-2-6-12-26;32-31(33,34)45-28-10-2-1-7-23(28)18-38-30-39-19-27(42(43)44)29(40-30)37-17-22-11-13-26(14-12-22)41(20-24-8-3-5-15-35-24)21-25-9-4-6-16-36-25;27-26(28,29)38-23-9-5-4-8-20(23)16-32-25-33-17-22(35(36)37)24(34-25)31-15-19-10-12-21(13-11-19)30-14-18-6-2-1-3-7-18;26-25(27,28)38-22-6-2-1-5-19(22)15-32-24-33-16-21(35(36)37)23(34-24)31-13-17-7-9-20(10-8-17)30-14-18-4-3-11-29-12-18/h1-14,21,24,28H,15-20,22-23H2,(H2,37,38,39,40);1-10,15-16,19,22,26H,11-14,17-18,20-21H2,(H2,37,38,39,40);1-9,17,19,21,30H,10-16H2,(H2,31,32,33,34);1-6,11-12,16-17,20,30H,7-10,13-15H2,(H2,31,32,33,34)
InChIKeyLEWGBDSAXLEDCI-UHFFFAOYSA-N
MW2305.42 g/mol
LogP24.63
Rot. Bonds48

About 4-N-[[4-(benzylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;4-N-[[4-[bis(pyridin-2-ylmethyl)amino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;4-N-[[4-(dibenzylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;5-nitro-4-N-[[4-(pyridin-3-ylmethylamino)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine

4-N-[[4-(benzylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;4-N-[[4-[bis(pyridin-2-ylmethyl)amino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;4-N-[[4-(dibenzylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;5-nitro-4-N-[[4-(pyridin-3-ylmethylamino)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine (PubChem CID 159330114) has the molecular formula C115H125F12N27O12 and a molecular weight of 2305.42 g/mol. Its IUPAC name is 4-N-[[4-(benzylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;4-N-[[4-[bis(pyridin-2-ylmethyl)amino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;4-N-[[4-(dibenzylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;5-nitro-4-N-[[4-(pyridin-3-ylmethylamino)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[[4-(benzylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;4-N-[[4-[bis(pyridin-2-ylmethyl)amino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;4-N-[[4-(dibenzylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;5-nitro-4-N-[[4-(pyridin-3-ylmethylamino)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
PubChem CID159330114
Molecular FormulaC115H125F12N27O12
Molecular Weight2305.42 g/mol
Exact Mass2303.98
IUPAC Name4-N-[[4-(benzylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;4-N-[[4-[bis(pyridin-2-ylmethyl)amino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;4-N-[[4-(dibenzylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;5-nitro-4-N-[[4-(pyridin-3-ylmethylamino)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
SMILESO=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(N(Cc2ccccc2)Cc2ccccc2)CC1.O=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(N(Cc2ccccn2)Cc2ccccn2)CC1.O=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(NCc2ccccc2)CC1.O=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(NCc2cccnc2)CC1
InChIInChI=1S/C33H35F3N6O3.C31H33F3N8O3.C26H29F3N6O3.C25H28F3N7O3/c34-33(35,36)45-30-14-8-7-13-27(30)20-38-32-39-21-29(42(43)44)31(40-32)37-19-24-15-17-28(18-16-24)41(22-25-9-3-1-4-10-25)23-26-11-5-2-6-12-26;32-31(33,34)45-28-10-2-1-7-23(28)18-38-30-39-19-27(42(43)44)29(40-30)37-17-22-11-13-26(14-12-22)41(20-24-8-3-5-15-35-24)21-25-9-4-6-16-36-25;27-26(28,29)38-23-9-5-4-8-20(23)16-32-25-33-17-22(35(36)37)24(34-25)31-15-19-10-12-21(13-11-19)30-14-18-6-2-1-3-7-18;26-25(27,28)38-22-6-2-1-5-19(22)15-32-24-33-16-21(35(36)37)23(34-24)31-13-17-7-9-20(10-8-17)30-14-18-4-3-11-29-12-18/h1-14,21,24,28H,15-20,22-23H2,(H2,37,38,39,40);1-10,15-16,19,22,26H,11-14,17-18,20-21H2,(H2,37,38,39,40);1-9,17,19,21,30H,10-16H2,(H2,31,32,33,34);1-6,11-12,16-17,20,30H,7-10,13-15H2,(H2,31,32,33,34)
InChIKeyLEWGBDSAXLEDCI-UHFFFAOYSA-N
XLogP24.63
TPSA478.05 Ų
H-Bond Donors10
H-Bond Acceptors35
Rotatable Bonds48
Heavy Atoms166
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002305.42
LogP ≤ 524.63
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-N-[[4-(benzylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;4-N-[[4-[bis(pyridin-2-ylmethyl)amino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;4-N-[[4-(dibenzylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;5-nitro-4-N-[[4-(pyridin-3-ylmethylamino)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine with MolForge

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Related Compounds

5-nitro-4-N-[(4-pyrrolidin-1-ylcyclohexyl)methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-2,4-diamine
CID 11605627
4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-2,4-diamine
CID 11951248
5-nitro-N4-piperidin-4-ylmethyl-N2-(2-trifluoromethoxy-benzyl)-pyridine-2,4-diamine
CID 11951249
4-N-[[4-(azetidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-2,4-diamine
CID 11951425
N4-(4-amino-cyclohexylmethyl)-5-nitro-N2-(2-trifluoromethoxy-benzyl)-pyrimidine-2,4-diamine
CID 16202211
4-N-[[4-[(3,5-dichloropyridin-4-yl)methylamino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
CID 25167443
5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]-4-N-[[4-[[6-(trifluoromethyl)pyridin-3-yl]methylamino]cyclohexyl]methyl]pyrimidine-2,4-diamine
CID 25167444
5-nitro-4-N-[[4-(pyrimidin-5-ylmethylamino)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
CID 25167579
N-(trans-4-{[(5-nitro-2-{[2-(trifluoromethoxy)benzyl]amino}pyrimidin-4-yl)amino]methyl}cyclohexyl)-2-pyridin-4-ylacetamide
CID 25167714
N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]-2-pyridin-3-ylacetamide
CID 25167847
N4-{[Trans-4-(3-aminoazetidin-1-yl)cyclohexyl]methyl}-5-nitro-N2-[2-(trifluoromethoxy)benzyl]pyrimidine-2,4-diamine
CID 25168243
5-nitro-N4-[(trans-4-pyrrolidin-1-ylcyclohexyl)methyl]-N2-[2-(trifluoromethoxy)benzyl]pyrimidine-2,4-diamine
CID 25169061

Frequently Asked Questions

What is the IUPAC name of 4-N-[[4-(benzylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;4-N-[[4-[bis(pyridin-2-ylmethyl)amino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;4-N-[[4-(dibenzylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;5-nitro-4-N-[[4-(pyridin-3-ylmethylamino)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[[4-(benzylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;4-N-[[4-[bis(pyridin-2-ylmethyl)amino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;4-N-[[4-(dibenzylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;5-nitro-4-N-[[4-(pyridin-3-ylmethylamino)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine (CID 159330114) is 4-N-[[4-(benzylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;4-N-[[4-[bis(pyridin-2-ylmethyl)amino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;4-N-[[4-(dibenzylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;5-nitro-4-N-[[4-(pyridin-3-ylmethylamino)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[[4-(benzylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;4-N-[[4-[bis(pyridin-2-ylmethyl)amino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;4-N-[[4-(dibenzylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;5-nitro-4-N-[[4-(pyridin-3-ylmethylamino)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[[4-(benzylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;4-N-[[4-[bis(pyridin-2-ylmethyl)amino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;4-N-[[4-(dibenzylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;5-nitro-4-N-[[4-(pyridin-3-ylmethylamino)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine is O=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(N(Cc2ccccc2)Cc2ccccc2)CC1.O=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(N(Cc2ccccn2)Cc2ccccn2)CC1.O=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(NCc2ccccc2)CC1.O=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(NCc2cccnc2)CC1.
What is the InChIKey of 4-N-[[4-(benzylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;4-N-[[4-[bis(pyridin-2-ylmethyl)amino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;4-N-[[4-(dibenzylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;5-nitro-4-N-[[4-(pyridin-3-ylmethylamino)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine?
The InChIKey is LEWGBDSAXLEDCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F3N6O3.C31H33F3N8O3.C26H29F3N6O3.C25H28F3N7O3/c34-33(35,36)45-30-14-8-7-13-27(30)20-38-32-39-21-29(42(43)44)31(40-32)37-19-24-15-17-28(18-16-24)41(22-25-9-3-1-4-10-25)23-26-11-5-2-6-12-26;32-31(33,34)45-28-10-2-1-7-23(28)18-38-30-39-19-27(42(43)44)29(40-30)37-17-22-11-13-26(14-12-22)41(20-24-8-3-5-15-35-24)21-25-9-4-6-16-36-25;27-26(28,29)38-23-9-5-4-8-20(23)16-32-25-33-17-22(35(36)37)24(34-25)31-15-19-10-12-21(13-11-19)30-14-18-6-2-1-3-7-18;26-25(27,28)38-22-6-2-1-5-19(22)15-32-24-33-16-21(35(36)37)23(34-24)31-13-17-7-9-20(10-8-17)30-14-18-4-3-11-29-12-18/h1-14,21,24,28H,15-20,22-23H2,(H2,37,38,39,40);1-10,15-16,19,22,26H,11-14,17-18,20-21H2,(H2,37,38,39,40);1-9,17,19,21,30H,10-16H2,(H2,31,32,33,34);1-6,11-12,16-17,20,30H,7-10,13-15H2,(H2,31,32,33,34).
What are the key properties of 4-N-[[4-(benzylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;4-N-[[4-[bis(pyridin-2-ylmethyl)amino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;4-N-[[4-(dibenzylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;5-nitro-4-N-[[4-(pyridin-3-ylmethylamino)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine?
4-N-[[4-(benzylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;4-N-[[4-[bis(pyridin-2-ylmethyl)amino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;4-N-[[4-(dibenzylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;5-nitro-4-N-[[4-(pyridin-3-ylmethylamino)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine has a molecular weight of 2305.42 g/mol, XLogP of 24.63, 48 rotatable bonds, 10 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[[4-(benzylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;4-N-[[4-[bis(pyridin-2-ylmethyl)amino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;4-N-[[4-(dibenzylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;5-nitro-4-N-[[4-(pyridin-3-ylmethylamino)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 159330114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).