sodium;4-[(4-aminocyclohexyl)methoxy]-5-nitro-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine;tert-butyl N-[4-(hydroxymethyl)cyclohexyl]carbamate;tert-butyl N-[4-[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]oxymethyl]cyclohexyl]carbamate;dichloromethane;hydride;[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl] thiocyanate;oxolane

C73H94Cl2F9N16NaO17S — CID 160980117

IUPACsodium;4-[(4-aminocyclohexyl)methoxy]-5-nitro-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine;tert-butyl N-[4-(hydroxymethyl)cyclohexyl]carbamate;tert-butyl N-[4-[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]oxymethyl]cyclohexyl]carbamate;dichloromethane;hydride;[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl] thiocyanate;oxolane
SMILESC1CCOC1.CC(C)(C)OC(=O)NC1CCC(CO)CC1.CC(C)(C)OC(=O)NC1CCC(COc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1.ClCCl.N#CSc1nc(NCc2ccccc2OC(F)(F)F)ncc1[N+](=O)[O-].NC1CCC(COc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1.[H-].[Na+]
InChIInChI=1S/C24H30F3N5O6.C19H22F3N5O4.C13H8F3N5O3S.C12H23NO3.C4H8O.CH2Cl2.Na.H/c1-23(2,3)38-22(33)30-17-10-8-15(9-11-17)14-36-20-18(32(34)35)13-29-21(31-20)28-12-16-6-4-5-7-19(16)37-24(25,26)27;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;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;2-1-3;;/h4-7,13,15,17H,8-12,14H2,1-3H3,(H,30,33)(H,28,29,31);1-4,10,12,14H,5-9,11,23H2,(H,24,25,26);1-4,6H,5H2,(H,18,19,20);9-10,14H,4-8H2,1-3H3,(H,13,15);1-4H2;1H2;;/q;;;;;;+1;-1
InChIKeyGSVQJAIGHBGRQK-UHFFFAOYSA-N
MW1764.59 g/mol
LogP14.02
Rot. Bonds25

About sodium;4-[(4-aminocyclohexyl)methoxy]-5-nitro-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine;tert-butyl N-[4-(hydroxymethyl)cyclohexyl]carbamate;tert-butyl N-[4-[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]oxymethyl]cyclohexyl]carbamate;dichloromethane;hydride;[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl] thiocyanate;oxolane

sodium;4-[(4-aminocyclohexyl)methoxy]-5-nitro-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine;tert-butyl N-[4-(hydroxymethyl)cyclohexyl]carbamate;tert-butyl N-[4-[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]oxymethyl]cyclohexyl]carbamate;dichloromethane;hydride;[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl] thiocyanate;oxolane (PubChem CID 160980117) has the molecular formula C73H94Cl2F9N16NaO17S and a molecular weight of 1764.59 g/mol. Its IUPAC name is sodium;4-[(4-aminocyclohexyl)methoxy]-5-nitro-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine;tert-butyl N-[4-(hydroxymethyl)cyclohexyl]carbamate;tert-butyl N-[4-[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]oxymethyl]cyclohexyl]carbamate;dichloromethane;hydride;[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl] thiocyanate;oxolane.

Molecular Properties

Compound Namesodium;4-[(4-aminocyclohexyl)methoxy]-5-nitro-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine;tert-butyl N-[4-(hydroxymethyl)cyclohexyl]carbamate;tert-butyl N-[4-[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]oxymethyl]cyclohexyl]carbamate;dichloromethane;hydride;[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl] thiocyanate;oxolane
PubChem CID160980117
Molecular FormulaC73H94Cl2F9N16NaO17S
Molecular Weight1764.59 g/mol
Exact Mass1762.58
IUPAC Namesodium;4-[(4-aminocyclohexyl)methoxy]-5-nitro-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine;tert-butyl N-[4-(hydroxymethyl)cyclohexyl]carbamate;tert-butyl N-[4-[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]oxymethyl]cyclohexyl]carbamate;dichloromethane;hydride;[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl] thiocyanate;oxolane
SMILESC1CCOC1.CC(C)(C)OC(=O)NC1CCC(CO)CC1.CC(C)(C)OC(=O)NC1CCC(COc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1.ClCCl.N#CSc1nc(NCc2ccccc2OC(F)(F)F)ncc1[N+](=O)[O-].NC1CCC(COc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1.[H-].[Na+]
InChIInChI=1S/C24H30F3N5O6.C19H22F3N5O4.C13H8F3N5O3S.C12H23NO3.C4H8O.CH2Cl2.Na.H/c1-23(2,3)38-22(33)30-17-10-8-15(9-11-17)14-36-20-18(32(34)35)13-29-21(31-20)28-12-16-6-4-5-7-19(16)37-24(25,26)27;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;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;2-1-3;;/h4-7,13,15,17H,8-12,14H2,1-3H3,(H,30,33)(H,28,29,31);1-4,10,12,14H,5-9,11,23H2,(H,24,25,26);1-4,6H,5H2,(H,18,19,20);9-10,14H,4-8H2,1-3H3,(H,13,15);1-4H2;1H2;;/q;;;;;;+1;-1
InChIKeyGSVQJAIGHBGRQK-UHFFFAOYSA-N
XLogP14.02
TPSA444.93 Ų
H-Bond Donors7
H-Bond Acceptors29
Rotatable Bonds25
Heavy Atoms119
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001764.59
LogP ≤ 514.02
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'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-[(4-aminocyclohexyl)methoxy]-5-nitro-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine;tert-butyl N-[4-(hydroxymethyl)cyclohexyl]carbamate;tert-butyl N-[4-[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]oxymethyl]cyclohexyl]carbamate;dichloromethane;hydride;[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl] thiocyanate;oxolane with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium;4-[(4-aminocyclohexyl)methoxy]-5-nitro-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine;tert-butyl N-[4-(hydroxymethyl)cyclohexyl]carbamate;tert-butyl N-[4-[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]oxymethyl]cyclohexyl]carbamate;dichloromethane;hydride;[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl] thiocyanate;oxolane?
The IUPAC name of sodium;4-[(4-aminocyclohexyl)methoxy]-5-nitro-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine;tert-butyl N-[4-(hydroxymethyl)cyclohexyl]carbamate;tert-butyl N-[4-[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]oxymethyl]cyclohexyl]carbamate;dichloromethane;hydride;[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl] thiocyanate;oxolane (CID 160980117) is sodium;4-[(4-aminocyclohexyl)methoxy]-5-nitro-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine;tert-butyl N-[4-(hydroxymethyl)cyclohexyl]carbamate;tert-butyl N-[4-[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]oxymethyl]cyclohexyl]carbamate;dichloromethane;hydride;[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl] thiocyanate;oxolane.
What is the SMILES notation for sodium;4-[(4-aminocyclohexyl)methoxy]-5-nitro-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine;tert-butyl N-[4-(hydroxymethyl)cyclohexyl]carbamate;tert-butyl N-[4-[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]oxymethyl]cyclohexyl]carbamate;dichloromethane;hydride;[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl] thiocyanate;oxolane?
The canonical SMILES for sodium;4-[(4-aminocyclohexyl)methoxy]-5-nitro-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine;tert-butyl N-[4-(hydroxymethyl)cyclohexyl]carbamate;tert-butyl N-[4-[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]oxymethyl]cyclohexyl]carbamate;dichloromethane;hydride;[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl] thiocyanate;oxolane is C1CCOC1.CC(C)(C)OC(=O)NC1CCC(CO)CC1.CC(C)(C)OC(=O)NC1CCC(COc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1.ClCCl.N#CSc1nc(NCc2ccccc2OC(F)(F)F)ncc1[N+](=O)[O-].NC1CCC(COc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1.[H-].[Na+].
What is the InChIKey of sodium;4-[(4-aminocyclohexyl)methoxy]-5-nitro-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine;tert-butyl N-[4-(hydroxymethyl)cyclohexyl]carbamate;tert-butyl N-[4-[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]oxymethyl]cyclohexyl]carbamate;dichloromethane;hydride;[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl] thiocyanate;oxolane?
The InChIKey is GSVQJAIGHBGRQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F3N5O6.C19H22F3N5O4.C13H8F3N5O3S.C12H23NO3.C4H8O.CH2Cl2.Na.H/c1-23(2,3)38-22(33)30-17-10-8-15(9-11-17)14-36-20-18(32(34)35)13-29-21(31-20)28-12-16-6-4-5-7-19(16)37-24(25,26)27;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;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;2-1-3;;/h4-7,13,15,17H,8-12,14H2,1-3H3,(H,30,33)(H,28,29,31);1-4,10,12,14H,5-9,11,23H2,(H,24,25,26);1-4,6H,5H2,(H,18,19,20);9-10,14H,4-8H2,1-3H3,(H,13,15);1-4H2;1H2;;/q;;;;;;+1;-1.
What are the key properties of sodium;4-[(4-aminocyclohexyl)methoxy]-5-nitro-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine;tert-butyl N-[4-(hydroxymethyl)cyclohexyl]carbamate;tert-butyl N-[4-[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]oxymethyl]cyclohexyl]carbamate;dichloromethane;hydride;[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl] thiocyanate;oxolane?
sodium;4-[(4-aminocyclohexyl)methoxy]-5-nitro-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine;tert-butyl N-[4-(hydroxymethyl)cyclohexyl]carbamate;tert-butyl N-[4-[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]oxymethyl]cyclohexyl]carbamate;dichloromethane;hydride;[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl] thiocyanate;oxolane has a molecular weight of 1764.59 g/mol, XLogP of 14.02, 25 rotatable bonds, 7 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;4-[(4-aminocyclohexyl)methoxy]-5-nitro-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidin-2-amine;tert-butyl N-[4-(hydroxymethyl)cyclohexyl]carbamate;tert-butyl N-[4-[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]oxymethyl]cyclohexyl]carbamate;dichloromethane;hydride;[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl] thiocyanate;oxolane is sourced from PubChem (CID 160980117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).