4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;dichloromethane;methane;methanesulfonyl chloride;N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]methanesulfonamide

C42H57Cl3F6N12O10S2 — CID 160837774

IUPAC4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;dichloromethane;methane;methanesulfonyl chloride;N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]methanesulfonamide
SMILESC.CS(=O)(=O)Cl.CS(=O)(=O)NC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1.ClCCl.NC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H25F3N6O5S.C19H23F3N6O3.CH2Cl2.CH3ClO2S.CH4/c1-35(32,33)28-15-8-6-13(7-9-15)10-24-18-16(29(30)31)12-26-19(27-18)25-11-14-4-2-3-5-17(14)34-20(21,22)23;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;2-1-3;1-5(2,3)4;/h2-5,12-13,15,28H,6-11H2,1H3,(H2,24,25,26,27);1-4,11-12,14H,5-10,23H2,(H2,24,25,26,27);1H2;1H3;1H4
InChIKeySHPZXAAGADOGIL-UHFFFAOYSA-N
MW1174.47 g/mol
LogP9.48
Rot. Bonds18

About 4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;dichloromethane;methane;methanesulfonyl chloride;N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]methanesulfonamide

4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;dichloromethane;methane;methanesulfonyl chloride;N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]methanesulfonamide (PubChem CID 160837774) has the molecular formula C42H57Cl3F6N12O10S2 and a molecular weight of 1174.47 g/mol. Its IUPAC name is 4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;dichloromethane;methane;methanesulfonyl chloride;N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]methanesulfonamide.

Molecular Properties

Compound Name4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;dichloromethane;methane;methanesulfonyl chloride;N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]methanesulfonamide
PubChem CID160837774
Molecular FormulaC42H57Cl3F6N12O10S2
Molecular Weight1174.47 g/mol
Exact Mass1172.27
IUPAC Name4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;dichloromethane;methane;methanesulfonyl chloride;N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]methanesulfonamide
SMILESC.CS(=O)(=O)Cl.CS(=O)(=O)NC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1.ClCCl.NC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H25F3N6O5S.C19H23F3N6O3.CH2Cl2.CH3ClO2S.CH4/c1-35(32,33)28-15-8-6-13(7-9-15)10-24-18-16(29(30)31)12-26-19(27-18)25-11-14-4-2-3-5-17(14)34-20(21,22)23;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;2-1-3;1-5(2,3)4;/h2-5,12-13,15,28H,6-11H2,1H3,(H2,24,25,26,27);1-4,11-12,14H,5-10,23H2,(H2,24,25,26,27);1H2;1H3;1H4
InChIKeySHPZXAAGADOGIL-UHFFFAOYSA-N
XLogP9.48
TPSA310.75 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds18
Heavy Atoms75
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001174.47
LogP ≤ 59.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;dichloromethane;methane;methanesulfonyl chloride;N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]methanesulfonamide with MolForge

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Related Compounds

4-N-[(4-aminocyclohexyl)methyl]-5-nitro-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;bromomethylbenzene;methane
CID 158204223
5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]-4-N-[[4-[[2-(trifluoromethyl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidine-2,4-diamine
CID 87762649
[3-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]phenyl]methanesulfonamide
CID 140540666
(2S)-N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidine-2-carboxamide
CID 69337617
(2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-3-phenylpropanal
CID 91195129
4-[(4-aminocyclohexyl)methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile;4-[[4-(ethylamino)cyclohexyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
CID 87791813
N-[4-[[[2-[[3-[3-(aminomethyl)phenyl]-2-methylphenyl]methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]methanesulfonamide
CID 24768755
4-N-[[4-(dimethylamino)cyclohexylidene]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
CID 163964526
4-N-[(4-aminocyclohexyl)methyl]-5-fluoro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;1,4-dibromobutane;5-fluoro-4-N-[(4-pyrrolidin-1-ylcyclohexyl)methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;methane
CID 159021004
4-N-[[4-(aminomethyl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-2,4-diamine
CID 11951077
tert-butyl N-[4-[[[5-(2-phenylethynyl)-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate
CID 69058155
4-N-[[3-(aminomethyl)cyclohexyl]methyl]-2-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;2-N-[(2-chlorophenyl)methyl]-4-N-[[4-[(dimethylamino)methyl]cyclohexyl]methyl]-5-nitropyrimidine-2,4-diamine
CID 159943213

Frequently Asked Questions

What is the IUPAC name of 4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;dichloromethane;methane;methanesulfonyl chloride;N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]methanesulfonamide?
The IUPAC name of 4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;dichloromethane;methane;methanesulfonyl chloride;N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]methanesulfonamide (CID 160837774) is 4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;dichloromethane;methane;methanesulfonyl chloride;N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]methanesulfonamide.
What is the SMILES notation for 4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;dichloromethane;methane;methanesulfonyl chloride;N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]methanesulfonamide?
The canonical SMILES for 4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;dichloromethane;methane;methanesulfonyl chloride;N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]methanesulfonamide is C.CS(=O)(=O)Cl.CS(=O)(=O)NC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1.ClCCl.NC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;dichloromethane;methane;methanesulfonyl chloride;N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]methanesulfonamide?
The InChIKey is SHPZXAAGADOGIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N6O5S.C19H23F3N6O3.CH2Cl2.CH3ClO2S.CH4/c1-35(32,33)28-15-8-6-13(7-9-15)10-24-18-16(29(30)31)12-26-19(27-18)25-11-14-4-2-3-5-17(14)34-20(21,22)23;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;2-1-3;1-5(2,3)4;/h2-5,12-13,15,28H,6-11H2,1H3,(H2,24,25,26,27);1-4,11-12,14H,5-10,23H2,(H2,24,25,26,27);1H2;1H3;1H4.
What are the key properties of 4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;dichloromethane;methane;methanesulfonyl chloride;N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]methanesulfonamide?
4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;dichloromethane;methane;methanesulfonyl chloride;N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]methanesulfonamide has a molecular weight of 1174.47 g/mol, XLogP of 9.48, 18 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;dichloromethane;methane;methanesulfonyl chloride;N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]methanesulfonamide is sourced from PubChem (CID 160837774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).