sodium;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;tert-butyl N-[4-(hydroxymethyl)cyclohexyl]carbamate;tert-butyl N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate;dichloromethane;hydride;[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl] thiocyanate;oxolane;2,2,2-trifluoroacetaldehyde

C75H97Cl2F12N18NaO16S — CID 158298782

IUPACsodium;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;tert-butyl N-[4-(hydroxymethyl)cyclohexyl]carbamate;tert-butyl N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate;dichloromethane;hydride;[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl] thiocyanate;oxolane;2,2,2-trifluoroacetaldehyde
SMILESC1CCOC1.CC(C)(C)OC(=O)NC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1.CC(C)(C)OC(=O)NC1CCC(CO)CC1.ClCCl.N#CSc1nc(NCc2ccccc2OC(F)(F)F)ncc1[N+](=O)[O-].NC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1.O=CC(F)(F)F.[H-].[Na+]
InChIInChI=1S/C24H31F3N6O5.C19H23F3N6O3.C13H8F3N5O3S.C12H23NO3.C4H8O.C2HF3O.CH2Cl2.Na.H/c1-23(2,3)38-22(34)31-17-10-8-15(9-11-17)12-28-20-18(33(35)36)14-30-21(32-20)29-13-16-6-4-5-7-19(16)37-24(25,26)27;20-19(21,22)31-16-4-2-1-3-13(16)10-25-18-26-11-15(28(29)30)17(27-18)24-9-12-5-7-14(23)8-6-12;14-13(15,16)24-10-4-2-1-3-8(10)5-18-12-19-6-9(21(22)23)11(20-12)25-7-17;1-12(2,3)16-11(15)13-10-6-4-9(8-14)5-7-10;1-2-4-5-3-1;3-2(4,5)1-6;2-1-3;;/h4-7,14-15,17H,8-13H2,1-3H3,(H,31,34)(H2,28,29,30,32);1-4,11-12,14H,5-10,23H2,(H2,24,25,26,27);1-4,6H,5H2,(H,18,19,20);9-10,14H,4-8H2,1-3H3,(H,13,15);1-4H2;1H;1H2;;/q;;;;;;;+1;-1
InChIKeyIYKZFIDITBTKRA-UHFFFAOYSA-N
MW1860.65 g/mol
LogP14.83
Rot. Bonds25

About sodium;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;tert-butyl N-[4-(hydroxymethyl)cyclohexyl]carbamate;tert-butyl N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate;dichloromethane;hydride;[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl] thiocyanate;oxolane;2,2,2-trifluoroacetaldehyde

sodium;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;tert-butyl N-[4-(hydroxymethyl)cyclohexyl]carbamate;tert-butyl N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate;dichloromethane;hydride;[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl] thiocyanate;oxolane;2,2,2-trifluoroacetaldehyde (PubChem CID 158298782) has the molecular formula C75H97Cl2F12N18NaO16S and a molecular weight of 1860.65 g/mol. Its IUPAC name is sodium;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;tert-butyl N-[4-(hydroxymethyl)cyclohexyl]carbamate;tert-butyl N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate;dichloromethane;hydride;[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl] thiocyanate;oxolane;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Namesodium;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;tert-butyl N-[4-(hydroxymethyl)cyclohexyl]carbamate;tert-butyl N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate;dichloromethane;hydride;[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl] thiocyanate;oxolane;2,2,2-trifluoroacetaldehyde
PubChem CID158298782
Molecular FormulaC75H97Cl2F12N18NaO16S
Molecular Weight1860.65 g/mol
Exact Mass1858.61
IUPAC Namesodium;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;tert-butyl N-[4-(hydroxymethyl)cyclohexyl]carbamate;tert-butyl N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate;dichloromethane;hydride;[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl] thiocyanate;oxolane;2,2,2-trifluoroacetaldehyde
SMILESC1CCOC1.CC(C)(C)OC(=O)NC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1.CC(C)(C)OC(=O)NC1CCC(CO)CC1.ClCCl.N#CSc1nc(NCc2ccccc2OC(F)(F)F)ncc1[N+](=O)[O-].NC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1.O=CC(F)(F)F.[H-].[Na+]
InChIInChI=1S/C24H31F3N6O5.C19H23F3N6O3.C13H8F3N5O3S.C12H23NO3.C4H8O.C2HF3O.CH2Cl2.Na.H/c1-23(2,3)38-22(34)31-17-10-8-15(9-11-17)12-28-20-18(33(35)36)14-30-21(32-20)29-13-16-6-4-5-7-19(16)37-24(25,26)27;20-19(21,22)31-16-4-2-1-3-13(16)10-25-18-26-11-15(28(29)30)17(27-18)24-9-12-5-7-14(23)8-6-12;14-13(15,16)24-10-4-2-1-3-8(10)5-18-12-19-6-9(21(22)23)11(20-12)25-7-17;1-12(2,3)16-11(15)13-10-6-4-9(8-14)5-7-10;1-2-4-5-3-1;3-2(4,5)1-6;2-1-3;;/h4-7,14-15,17H,8-13H2,1-3H3,(H,31,34)(H2,28,29,30,32);1-4,11-12,14H,5-10,23H2,(H2,24,25,26,27);1-4,6H,5H2,(H,18,19,20);9-10,14H,4-8H2,1-3H3,(H,13,15);1-4H2;1H;1H2;;/q;;;;;;;+1;-1
InChIKeyIYKZFIDITBTKRA-UHFFFAOYSA-N
XLogP14.83
TPSA467.60 Ų
H-Bond Donors9
H-Bond Acceptors30
Rotatable Bonds25
Heavy Atoms125
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001860.65
LogP ≤ 514.83
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze sodium;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;tert-butyl N-[4-(hydroxymethyl)cyclohexyl]carbamate;tert-butyl N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate;dichloromethane;hydride;[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl] thiocyanate;oxolane;2,2,2-trifluoroacetaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;tert-butyl N-[4-(hydroxymethyl)cyclohexyl]carbamate;tert-butyl N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate;dichloromethane;hydride;[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl] thiocyanate;oxolane;2,2,2-trifluoroacetaldehyde?
The IUPAC name of sodium;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;tert-butyl N-[4-(hydroxymethyl)cyclohexyl]carbamate;tert-butyl N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate;dichloromethane;hydride;[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl] thiocyanate;oxolane;2,2,2-trifluoroacetaldehyde (CID 158298782) is sodium;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;tert-butyl N-[4-(hydroxymethyl)cyclohexyl]carbamate;tert-butyl N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate;dichloromethane;hydride;[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl] thiocyanate;oxolane;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for sodium;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;tert-butyl N-[4-(hydroxymethyl)cyclohexyl]carbamate;tert-butyl N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate;dichloromethane;hydride;[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl] thiocyanate;oxolane;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for sodium;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;tert-butyl N-[4-(hydroxymethyl)cyclohexyl]carbamate;tert-butyl N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate;dichloromethane;hydride;[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl] thiocyanate;oxolane;2,2,2-trifluoroacetaldehyde is C1CCOC1.CC(C)(C)OC(=O)NC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1.CC(C)(C)OC(=O)NC1CCC(CO)CC1.ClCCl.N#CSc1nc(NCc2ccccc2OC(F)(F)F)ncc1[N+](=O)[O-].NC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1.O=CC(F)(F)F.[H-].[Na+].
What is the InChIKey of sodium;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;tert-butyl N-[4-(hydroxymethyl)cyclohexyl]carbamate;tert-butyl N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate;dichloromethane;hydride;[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl] thiocyanate;oxolane;2,2,2-trifluoroacetaldehyde?
The InChIKey is IYKZFIDITBTKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F3N6O5.C19H23F3N6O3.C13H8F3N5O3S.C12H23NO3.C4H8O.C2HF3O.CH2Cl2.Na.H/c1-23(2,3)38-22(34)31-17-10-8-15(9-11-17)12-28-20-18(33(35)36)14-30-21(32-20)29-13-16-6-4-5-7-19(16)37-24(25,26)27;20-19(21,22)31-16-4-2-1-3-13(16)10-25-18-26-11-15(28(29)30)17(27-18)24-9-12-5-7-14(23)8-6-12;14-13(15,16)24-10-4-2-1-3-8(10)5-18-12-19-6-9(21(22)23)11(20-12)25-7-17;1-12(2,3)16-11(15)13-10-6-4-9(8-14)5-7-10;1-2-4-5-3-1;3-2(4,5)1-6;2-1-3;;/h4-7,14-15,17H,8-13H2,1-3H3,(H,31,34)(H2,28,29,30,32);1-4,11-12,14H,5-10,23H2,(H2,24,25,26,27);1-4,6H,5H2,(H,18,19,20);9-10,14H,4-8H2,1-3H3,(H,13,15);1-4H2;1H;1H2;;/q;;;;;;;+1;-1.
What are the key properties of sodium;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;tert-butyl N-[4-(hydroxymethyl)cyclohexyl]carbamate;tert-butyl N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate;dichloromethane;hydride;[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl] thiocyanate;oxolane;2,2,2-trifluoroacetaldehyde?
sodium;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;tert-butyl N-[4-(hydroxymethyl)cyclohexyl]carbamate;tert-butyl N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate;dichloromethane;hydride;[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl] thiocyanate;oxolane;2,2,2-trifluoroacetaldehyde has a molecular weight of 1860.65 g/mol, XLogP of 14.83, 25 rotatable bonds, 9 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;tert-butyl N-[4-(hydroxymethyl)cyclohexyl]carbamate;tert-butyl N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate;dichloromethane;hydride;[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl] thiocyanate;oxolane;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 158298782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).