potassium;acetic acid;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;tert-butyl N-[4-(aminomethyl)cyclohexyl]carbamate;(2-chloro-5-nitropyrimidin-4-yl) thiocyanate;2,4-dichloro-5-nitropyrimidine;methane;[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl] thiocyanate;[2-(trifluoromethoxy)phenyl]methanamine;thiocyanate

C66H77Cl3F9KN22O15S3 — CID 159755425

IUPACpotassium;acetic acid;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;tert-butyl N-[4-(aminomethyl)cyclohexyl]carbamate;(2-chloro-5-nitropyrimidin-4-yl) thiocyanate;2,4-dichloro-5-nitropyrimidine;methane;[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl] thiocyanate;[2-(trifluoromethoxy)phenyl]methanamine;thiocyanate
SMILESC.C.CC(=O)O.CC(C)(C)OC(=O)NC1CCC(CN)CC1.N#CSc1nc(Cl)ncc1[N+](=O)[O-].N#CSc1nc(NCc2ccccc2OC(F)(F)F)ncc1[N+](=O)[O-].N#C[S-].NC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1.NCc1ccccc1OC(F)(F)F.O=[N+]([O-])c1cnc(Cl)nc1Cl.[K+]
InChIInChI=1S/C19H23F3N6O3.C13H8F3N5O3S.C12H24N2O2.C8H8F3NO.C5HClN4O2S.C4HCl2N3O2.C2H4O2.CHNS.2CH4.K/c20-19(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)14-10-6-4-9(8-13)5-7-10;9-8(10,11)13-7-4-2-1-3-6(7)5-12;6-5-8-1-3(10(11)12)4(9-5)13-2-7;5-3-2(9(10)11)1-7-4(6)8-3;1-2(3)4;2-1-3;;;/h1-4,11-12,14H,5-10,23H2,(H2,24,25,26,27);1-4,6H,5H2,(H,18,19,20);9-10H,4-8,13H2,1-3H3,(H,14,15);1-4H,5,12H2;1H;1H;1H3,(H,3,4);3H;2*1H4;/q;;;;;;;;;;+1/p-1
InChIKeyVAYZJJFVHDBMJQ-UHFFFAOYSA-M
MW1831.12 g/mol
LogP13.05
Rot. Bonds21

About potassium;acetic acid;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;tert-butyl N-[4-(aminomethyl)cyclohexyl]carbamate;(2-chloro-5-nitropyrimidin-4-yl) thiocyanate;2,4-dichloro-5-nitropyrimidine;methane;[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl] thiocyanate;[2-(trifluoromethoxy)phenyl]methanamine;thiocyanate

potassium;acetic acid;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;tert-butyl N-[4-(aminomethyl)cyclohexyl]carbamate;(2-chloro-5-nitropyrimidin-4-yl) thiocyanate;2,4-dichloro-5-nitropyrimidine;methane;[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl] thiocyanate;[2-(trifluoromethoxy)phenyl]methanamine;thiocyanate (PubChem CID 159755425) has the molecular formula C66H77Cl3F9KN22O15S3 and a molecular weight of 1831.12 g/mol. Its IUPAC name is potassium;acetic acid;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;tert-butyl N-[4-(aminomethyl)cyclohexyl]carbamate;(2-chloro-5-nitropyrimidin-4-yl) thiocyanate;2,4-dichloro-5-nitropyrimidine;methane;[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl] thiocyanate;[2-(trifluoromethoxy)phenyl]methanamine;thiocyanate.

Molecular Properties

Compound Namepotassium;acetic acid;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;tert-butyl N-[4-(aminomethyl)cyclohexyl]carbamate;(2-chloro-5-nitropyrimidin-4-yl) thiocyanate;2,4-dichloro-5-nitropyrimidine;methane;[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl] thiocyanate;[2-(trifluoromethoxy)phenyl]methanamine;thiocyanate
PubChem CID159755425
Molecular FormulaC66H77Cl3F9KN22O15S3
Molecular Weight1831.12 g/mol
Exact Mass1828.37
IUPAC Namepotassium;acetic acid;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;tert-butyl N-[4-(aminomethyl)cyclohexyl]carbamate;(2-chloro-5-nitropyrimidin-4-yl) thiocyanate;2,4-dichloro-5-nitropyrimidine;methane;[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl] thiocyanate;[2-(trifluoromethoxy)phenyl]methanamine;thiocyanate
SMILESC.C.CC(=O)O.CC(C)(C)OC(=O)NC1CCC(CN)CC1.N#CSc1nc(Cl)ncc1[N+](=O)[O-].N#CSc1nc(NCc2ccccc2OC(F)(F)F)ncc1[N+](=O)[O-].N#C[S-].NC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1.NCc1ccccc1OC(F)(F)F.O=[N+]([O-])c1cnc(Cl)nc1Cl.[K+]
InChIInChI=1S/C19H23F3N6O3.C13H8F3N5O3S.C12H24N2O2.C8H8F3NO.C5HClN4O2S.C4HCl2N3O2.C2H4O2.CHNS.2CH4.K/c20-19(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)14-10-6-4-9(8-13)5-7-10;9-8(10,11)13-7-4-2-1-3-6(7)5-12;6-5-8-1-3(10(11)12)4(9-5)13-2-7;5-3-2(9(10)11)1-7-4(6)8-3;1-2(3)4;2-1-3;;;/h1-4,11-12,14H,5-10,23H2,(H2,24,25,26,27);1-4,6H,5H2,(H,18,19,20);9-10H,4-8,13H2,1-3H3,(H,14,15);1-4H,5,12H2;1H;1H;1H3,(H,3,4);3H;2*1H4;/q;;;;;;;;;;+1/p-1
InChIKeyVAYZJJFVHDBMJQ-UHFFFAOYSA-M
XLogP13.05
TPSA564.52 Ų
H-Bond Donors8
H-Bond Acceptors34
Rotatable Bonds21
Heavy Atoms119
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001831.12
LogP ≤ 513.05
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Analyze potassium;acetic acid;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;tert-butyl N-[4-(aminomethyl)cyclohexyl]carbamate;(2-chloro-5-nitropyrimidin-4-yl) thiocyanate;2,4-dichloro-5-nitropyrimidine;methane;[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl] thiocyanate;[2-(trifluoromethoxy)phenyl]methanamine;thiocyanate with MolForge

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Frequently Asked Questions

What is the IUPAC name of potassium;acetic acid;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;tert-butyl N-[4-(aminomethyl)cyclohexyl]carbamate;(2-chloro-5-nitropyrimidin-4-yl) thiocyanate;2,4-dichloro-5-nitropyrimidine;methane;[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl] thiocyanate;[2-(trifluoromethoxy)phenyl]methanamine;thiocyanate?
The IUPAC name of potassium;acetic acid;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;tert-butyl N-[4-(aminomethyl)cyclohexyl]carbamate;(2-chloro-5-nitropyrimidin-4-yl) thiocyanate;2,4-dichloro-5-nitropyrimidine;methane;[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl] thiocyanate;[2-(trifluoromethoxy)phenyl]methanamine;thiocyanate (CID 159755425) is potassium;acetic acid;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;tert-butyl N-[4-(aminomethyl)cyclohexyl]carbamate;(2-chloro-5-nitropyrimidin-4-yl) thiocyanate;2,4-dichloro-5-nitropyrimidine;methane;[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl] thiocyanate;[2-(trifluoromethoxy)phenyl]methanamine;thiocyanate.
What is the SMILES notation for potassium;acetic acid;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;tert-butyl N-[4-(aminomethyl)cyclohexyl]carbamate;(2-chloro-5-nitropyrimidin-4-yl) thiocyanate;2,4-dichloro-5-nitropyrimidine;methane;[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl] thiocyanate;[2-(trifluoromethoxy)phenyl]methanamine;thiocyanate?
The canonical SMILES for potassium;acetic acid;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;tert-butyl N-[4-(aminomethyl)cyclohexyl]carbamate;(2-chloro-5-nitropyrimidin-4-yl) thiocyanate;2,4-dichloro-5-nitropyrimidine;methane;[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl] thiocyanate;[2-(trifluoromethoxy)phenyl]methanamine;thiocyanate is C.C.CC(=O)O.CC(C)(C)OC(=O)NC1CCC(CN)CC1.N#CSc1nc(Cl)ncc1[N+](=O)[O-].N#CSc1nc(NCc2ccccc2OC(F)(F)F)ncc1[N+](=O)[O-].N#C[S-].NC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1.NCc1ccccc1OC(F)(F)F.O=[N+]([O-])c1cnc(Cl)nc1Cl.[K+].
What is the InChIKey of potassium;acetic acid;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;tert-butyl N-[4-(aminomethyl)cyclohexyl]carbamate;(2-chloro-5-nitropyrimidin-4-yl) thiocyanate;2,4-dichloro-5-nitropyrimidine;methane;[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl] thiocyanate;[2-(trifluoromethoxy)phenyl]methanamine;thiocyanate?
The InChIKey is VAYZJJFVHDBMJQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H23F3N6O3.C13H8F3N5O3S.C12H24N2O2.C8H8F3NO.C5HClN4O2S.C4HCl2N3O2.C2H4O2.CHNS.2CH4.K/c20-19(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)14-10-6-4-9(8-13)5-7-10;9-8(10,11)13-7-4-2-1-3-6(7)5-12;6-5-8-1-3(10(11)12)4(9-5)13-2-7;5-3-2(9(10)11)1-7-4(6)8-3;1-2(3)4;2-1-3;;;/h1-4,11-12,14H,5-10,23H2,(H2,24,25,26,27);1-4,6H,5H2,(H,18,19,20);9-10H,4-8,13H2,1-3H3,(H,14,15);1-4H,5,12H2;1H;1H;1H3,(H,3,4);3H;2*1H4;/q;;;;;;;;;;+1/p-1.
What are the key properties of potassium;acetic acid;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;tert-butyl N-[4-(aminomethyl)cyclohexyl]carbamate;(2-chloro-5-nitropyrimidin-4-yl) thiocyanate;2,4-dichloro-5-nitropyrimidine;methane;[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl] thiocyanate;[2-(trifluoromethoxy)phenyl]methanamine;thiocyanate?
potassium;acetic acid;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;tert-butyl N-[4-(aminomethyl)cyclohexyl]carbamate;(2-chloro-5-nitropyrimidin-4-yl) thiocyanate;2,4-dichloro-5-nitropyrimidine;methane;[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl] thiocyanate;[2-(trifluoromethoxy)phenyl]methanamine;thiocyanate has a molecular weight of 1831.12 g/mol, XLogP of 13.05, 21 rotatable bonds, 8 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;acetic acid;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;tert-butyl N-[4-(aminomethyl)cyclohexyl]carbamate;(2-chloro-5-nitropyrimidin-4-yl) thiocyanate;2,4-dichloro-5-nitropyrimidine;methane;[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl] thiocyanate;[2-(trifluoromethoxy)phenyl]methanamine;thiocyanate is sourced from PubChem (CID 159755425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).