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

C54H67BrF6N12O6 — CID 158204223

IUPAC4-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
SMILESBrCc1ccccc1.C.C.NC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1.O=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(NCc2ccccc2)CC1
InChIInChI=1S/C26H29F3N6O3.C19H23F3N6O3.C7H7Br.2CH4/c27-26(28,29)38-23-9-5-4-8-20(23)16-32-25-33-17-22(35(36)37)24(34-25)31-15-19-10-12-21(13-11-19)30-14-18-6-2-1-3-7-18;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;8-6-7-4-2-1-3-5-7;;/h1-9,17,19,21,30H,10-16H2,(H2,31,32,33,34);1-4,11-12,14H,5-10,23H2,(H2,24,25,26,27);1-5H,6H2;2*1H4
InChIKeyGBHKJVTVDYEVOI-UHFFFAOYSA-N
MW1174.10 g/mol
LogP13.33
Rot. Bonds20

About 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

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 (PubChem CID 158204223) has the molecular formula C54H67BrF6N12O6 and a molecular weight of 1174.10 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID158204223
Molecular FormulaC54H67BrF6N12O6
Molecular Weight1174.10 g/mol
Exact Mass1172.44
IUPAC Name4-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
SMILESBrCc1ccccc1.C.C.NC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1.O=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(NCc2ccccc2)CC1
InChIInChI=1S/C26H29F3N6O3.C19H23F3N6O3.C7H7Br.2CH4/c27-26(28,29)38-23-9-5-4-8-20(23)16-32-25-33-17-22(35(36)37)24(34-25)31-15-19-10-12-21(13-11-19)30-14-18-6-2-1-3-7-18;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;8-6-7-4-2-1-3-5-7;;/h1-9,17,19,21,30H,10-16H2,(H2,31,32,33,34);1-4,11-12,14H,5-10,23H2,(H2,24,25,26,27);1-5H,6H2;2*1H4
InChIKeyGBHKJVTVDYEVOI-UHFFFAOYSA-N
XLogP13.33
TPSA242.47 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms79
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001174.10
LogP ≤ 513.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

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;4-N-[[4-(benzylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;bromomethylbenzene;methane with MolForge

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Related Compounds

5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]-4-N-[[4-[[2-(trifluoromethyl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidine-2,4-diamine
CID 87762649
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
(2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-3-phenylpropanal
CID 91195129
[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
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
4-[[4-(pyridin-3-ylmethylamino)cyclohexyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
CID 25167442
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
3-[[4-[(N-[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]anilino)methyl]cyclohexyl]amino]propan-1-ol
CID 69347179
4-N-[[4-(dimethylamino)cyclohexylidene]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
CID 163964526
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

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;4-N-[[4-(benzylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;bromomethylbenzene;methane?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is BrCc1ccccc1.C.C.NC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1.O=[N+]([O-])c1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC1CCC(NCc2ccccc2)CC1.
What is the InChIKey of 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?
The InChIKey is GBHKJVTVDYEVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N6O3.C19H23F3N6O3.C7H7Br.2CH4/c27-26(28,29)38-23-9-5-4-8-20(23)16-32-25-33-17-22(35(36)37)24(34-25)31-15-19-10-12-21(13-11-19)30-14-18-6-2-1-3-7-18;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;8-6-7-4-2-1-3-5-7;;/h1-9,17,19,21,30H,10-16H2,(H2,31,32,33,34);1-4,11-12,14H,5-10,23H2,(H2,24,25,26,27);1-5H,6H2;2*1H4.
What are the key properties of 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?
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 has a molecular weight of 1174.10 g/mol, XLogP of 13.33, 20 rotatable bonds, 6 hydrogen bond donors, and 16 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;4-N-[[4-(benzylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;bromomethylbenzene;methane is sourced from PubChem (CID 158204223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).