ethyl 4-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]piperazine-1-carboxylate;2-[methyl-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]ethanol;4-N-[[4-(4-methylpiperazin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;5-nitro-4-N-[(4-piperazin-1-ylcyclohexyl)methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine

C95H125F12N27O15 — CID 158283421

IUPACethyl 4-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]piperazine-1-carboxylate;2-[methyl-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]ethanol;4-N-[[4-(4-methylpiperazin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;5-nitro-4-N-[(4-piperazin-1-ylcyclohexyl)methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
SMILESCCOC(=O)N1CCN(C2CCC(CNc3nc(NCc4ccccc4OC(F)(F)F)ncc3[N+](=O)[O-])CC2)CC1.CN(CCO)C1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1.CN1CCN(C2CCC(CNc3nc(NCc4ccccc4OC(F)(F)F)ncc3[N+](=O)[O-])CC2)CC1.O=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(N2CCNCC2)CC1
InChIInChI=1S/C26H34F3N7O5.C24H32F3N7O3.C23H30F3N7O3.C22H29F3N6O4/c1-2-40-25(37)35-13-11-34(12-14-35)20-9-7-18(8-10-20)15-30-23-21(36(38)39)17-32-24(33-23)31-16-19-5-3-4-6-22(19)41-26(27,28)29;1-32-10-12-33(13-11-32)19-8-6-17(7-9-19)14-28-22-20(34(35)36)16-30-23(31-22)29-15-18-4-2-3-5-21(18)37-24(25,26)27;24-23(25,26)36-20-4-2-1-3-17(20)14-29-22-30-15-19(33(34)35)21(31-22)28-13-16-5-7-18(8-6-16)32-11-9-27-10-12-32;1-30(10-11-32)17-8-6-15(7-9-17)12-26-20-18(31(33)34)14-28-21(29-20)27-13-16-4-2-3-5-19(16)35-22(23,24)25/h3-6,17-18,20H,2,7-16H2,1H3,(H2,30,31,32,33);2-5,16-17,19H,6-15H2,1H3,(H2,28,29,30,31);1-4,15-16,18,27H,5-14H2,(H2,28,29,30,31);2-5,14-15,17,32H,6-13H2,1H3,(H2,26,27,28,29)
InChIKeyGKMCAJVLCVFSIO-UHFFFAOYSA-N
MW2113.19 g/mol
LogP16.32
Rot. Bonds39

About ethyl 4-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]piperazine-1-carboxylate;2-[methyl-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]ethanol;4-N-[[4-(4-methylpiperazin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;5-nitro-4-N-[(4-piperazin-1-ylcyclohexyl)methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine

ethyl 4-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]piperazine-1-carboxylate;2-[methyl-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]ethanol;4-N-[[4-(4-methylpiperazin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;5-nitro-4-N-[(4-piperazin-1-ylcyclohexyl)methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine (PubChem CID 158283421) has the molecular formula C95H125F12N27O15 and a molecular weight of 2113.19 g/mol. Its IUPAC name is ethyl 4-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]piperazine-1-carboxylate;2-[methyl-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]ethanol;4-N-[[4-(4-methylpiperazin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;5-nitro-4-N-[(4-piperazin-1-ylcyclohexyl)methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Nameethyl 4-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]piperazine-1-carboxylate;2-[methyl-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]ethanol;4-N-[[4-(4-methylpiperazin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;5-nitro-4-N-[(4-piperazin-1-ylcyclohexyl)methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
PubChem CID158283421
Molecular FormulaC95H125F12N27O15
Molecular Weight2113.19 g/mol
Exact Mass2111.97
IUPAC Nameethyl 4-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]piperazine-1-carboxylate;2-[methyl-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]ethanol;4-N-[[4-(4-methylpiperazin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;5-nitro-4-N-[(4-piperazin-1-ylcyclohexyl)methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
SMILESCCOC(=O)N1CCN(C2CCC(CNc3nc(NCc4ccccc4OC(F)(F)F)ncc3[N+](=O)[O-])CC2)CC1.CN(CCO)C1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1.CN1CCN(C2CCC(CNc3nc(NCc4ccccc4OC(F)(F)F)ncc3[N+](=O)[O-])CC2)CC1.O=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(N2CCNCC2)CC1
InChIInChI=1S/C26H34F3N7O5.C24H32F3N7O3.C23H30F3N7O3.C22H29F3N6O4/c1-2-40-25(37)35-13-11-34(12-14-35)20-9-7-18(8-10-20)15-30-23-21(36(38)39)17-32-24(33-23)31-16-19-5-3-4-6-22(19)41-26(27,28)29;1-32-10-12-33(13-11-32)19-8-6-17(7-9-19)14-28-22-20(34(35)36)16-30-23(31-22)29-15-18-4-2-3-5-21(18)37-24(25,26)27;24-23(25,26)36-20-4-2-1-3-17(20)14-29-22-30-15-19(33(34)35)21(31-22)28-13-16-5-7-18(8-6-16)32-11-9-27-10-12-32;1-30(10-11-32)17-8-6-15(7-9-17)12-26-20-18(31(33)34)14-28-21(29-20)27-13-16-4-2-3-5-19(16)35-22(23,24)25/h3-6,17-18,20H,2,7-16H2,1H3,(H2,30,31,32,33);2-5,16-17,19H,6-15H2,1H3,(H2,28,29,30,31);1-4,15-16,18,27H,5-14H2,(H2,28,29,30,31);2-5,14-15,17,32H,6-13H2,1H3,(H2,26,27,28,29)
InChIKeyGKMCAJVLCVFSIO-UHFFFAOYSA-N
XLogP16.32
TPSA486.84 Ų
H-Bond Donors10
H-Bond Acceptors37
Rotatable Bonds39
Heavy Atoms149
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002113.19
LogP ≤ 516.32
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

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

Analyze ethyl 4-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]piperazine-1-carboxylate;2-[methyl-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]ethanol;4-N-[[4-(4-methylpiperazin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;5-nitro-4-N-[(4-piperazin-1-ylcyclohexyl)methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-nitro-4-N-[[4-(pyrimidin-5-ylmethylamino)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
CID 25167579
2-hydroxy-N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]acetamide
CID 25167580
2-[[4-[[[5-Nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]propane-1,3-diol
CID 25167849
(1R)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-1-phenylethanol
CID 25167984
(1S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-1-phenylethanol
CID 25167985
4-N-[[4-(dibenzylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
CID 25169188
4-N-[[4-[bis(pyridin-2-ylmethyl)amino]cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
CID 25169191
2-[[4-[[[5-Nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]ethanol
CID 25169324
(2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-2-phenylethanol
CID 57885524
(2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-3-phenylpropan-1-ol
CID 57885560
4-N-[(4-morpholin-4-ylcyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
CID 57885572
N,N-dimethyl-4-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]piperazine-1-carboxamide
CID 57885573

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]piperazine-1-carboxylate;2-[methyl-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]ethanol;4-N-[[4-(4-methylpiperazin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;5-nitro-4-N-[(4-piperazin-1-ylcyclohexyl)methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine?
The IUPAC name of ethyl 4-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]piperazine-1-carboxylate;2-[methyl-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]ethanol;4-N-[[4-(4-methylpiperazin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;5-nitro-4-N-[(4-piperazin-1-ylcyclohexyl)methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine (CID 158283421) is ethyl 4-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]piperazine-1-carboxylate;2-[methyl-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]ethanol;4-N-[[4-(4-methylpiperazin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;5-nitro-4-N-[(4-piperazin-1-ylcyclohexyl)methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for ethyl 4-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]piperazine-1-carboxylate;2-[methyl-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]ethanol;4-N-[[4-(4-methylpiperazin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;5-nitro-4-N-[(4-piperazin-1-ylcyclohexyl)methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine?
The canonical SMILES for ethyl 4-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]piperazine-1-carboxylate;2-[methyl-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]ethanol;4-N-[[4-(4-methylpiperazin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;5-nitro-4-N-[(4-piperazin-1-ylcyclohexyl)methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine is CCOC(=O)N1CCN(C2CCC(CNc3nc(NCc4ccccc4OC(F)(F)F)ncc3[N+](=O)[O-])CC2)CC1.CN(CCO)C1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1.CN1CCN(C2CCC(CNc3nc(NCc4ccccc4OC(F)(F)F)ncc3[N+](=O)[O-])CC2)CC1.O=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(N2CCNCC2)CC1.
What is the InChIKey of ethyl 4-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]piperazine-1-carboxylate;2-[methyl-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]ethanol;4-N-[[4-(4-methylpiperazin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;5-nitro-4-N-[(4-piperazin-1-ylcyclohexyl)methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine?
The InChIKey is GKMCAJVLCVFSIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F3N7O5.C24H32F3N7O3.C23H30F3N7O3.C22H29F3N6O4/c1-2-40-25(37)35-13-11-34(12-14-35)20-9-7-18(8-10-20)15-30-23-21(36(38)39)17-32-24(33-23)31-16-19-5-3-4-6-22(19)41-26(27,28)29;1-32-10-12-33(13-11-32)19-8-6-17(7-9-19)14-28-22-20(34(35)36)16-30-23(31-22)29-15-18-4-2-3-5-21(18)37-24(25,26)27;24-23(25,26)36-20-4-2-1-3-17(20)14-29-22-30-15-19(33(34)35)21(31-22)28-13-16-5-7-18(8-6-16)32-11-9-27-10-12-32;1-30(10-11-32)17-8-6-15(7-9-17)12-26-20-18(31(33)34)14-28-21(29-20)27-13-16-4-2-3-5-19(16)35-22(23,24)25/h3-6,17-18,20H,2,7-16H2,1H3,(H2,30,31,32,33);2-5,16-17,19H,6-15H2,1H3,(H2,28,29,30,31);1-4,15-16,18,27H,5-14H2,(H2,28,29,30,31);2-5,14-15,17,32H,6-13H2,1H3,(H2,26,27,28,29).
What are the key properties of ethyl 4-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]piperazine-1-carboxylate;2-[methyl-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]ethanol;4-N-[[4-(4-methylpiperazin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;5-nitro-4-N-[(4-piperazin-1-ylcyclohexyl)methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine?
ethyl 4-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]piperazine-1-carboxylate;2-[methyl-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]ethanol;4-N-[[4-(4-methylpiperazin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;5-nitro-4-N-[(4-piperazin-1-ylcyclohexyl)methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine has a molecular weight of 2113.19 g/mol, XLogP of 16.32, 39 rotatable bonds, 10 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]piperazine-1-carboxylate;2-[methyl-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]ethanol;4-N-[[4-(4-methylpiperazin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;5-nitro-4-N-[(4-piperazin-1-ylcyclohexyl)methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 158283421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).