4-N-[[4-(dimethylamino)cyclohexylidene]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine

C21H25F3N6O3 — CID 163964526

IUPAC4-N-[[4-(dimethylamino)cyclohexylidene]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
SMILESCN(C)C1CCC(=CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H25F3N6O3/c1-29(2)16-9-7-14(8-10-16)11-25-19-17(30(31)32)13-27-20(28-19)26-12-15-5-3-4-6-18(15)33-21(22,23)24/h3-6,11,13,16H,7-10,12H2,1-2H3,(H2,25,26,27,28)/b14-11-
InChIKeyIWSGBJYIBBIJLY-KAMYIIQDSA-N
MW466.46 g/mol
LogP4.70
Rot. Bonds8

About 4-N-[[4-(dimethylamino)cyclohexylidene]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine

4-N-[[4-(dimethylamino)cyclohexylidene]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine (PubChem CID 163964526) has the molecular formula C21H25F3N6O3 and a molecular weight of 466.46 g/mol. Its IUPAC name is 4-N-[[4-(dimethylamino)cyclohexylidene]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[[4-(dimethylamino)cyclohexylidene]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
PubChem CID163964526
Molecular FormulaC21H25F3N6O3
Molecular Weight466.46 g/mol
Exact Mass466.19
IUPAC Name4-N-[[4-(dimethylamino)cyclohexylidene]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
SMILESCN(C)C1CCC(=CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H25F3N6O3/c1-29(2)16-9-7-14(8-10-16)11-25-19-17(30(31)32)13-27-20(28-19)26-12-15-5-3-4-6-18(15)33-21(22,23)24/h3-6,11,13,16H,7-10,12H2,1-2H3,(H2,25,26,27,28)/b14-11-
InChIKeyIWSGBJYIBBIJLY-KAMYIIQDSA-N
XLogP4.70
TPSA105.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.46
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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
(2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-3-phenylpropanal
CID 91195129
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
[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-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
3-[[4-[(N-[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]anilino)methyl]cyclohexyl]amino]propan-1-ol
CID 69347179
N-[1-[4-[(N-[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]anilino)methyl]cyclohexyl]pyrrolidin-3-yl]acetamide
CID 69347914
4-N-[[4-(aminomethyl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-2,4-diamine
CID 11951077
4-N-[[(3S,5R)-4-[[4-(dimethylamino)cyclohexyl]methylamino]-1-adamantyl]methyl]-5-fluoro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
CID 58325133
2-N-[(2-cyclobutyloxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine
CID 133308770
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

Frequently Asked Questions

What is the IUPAC name of 4-N-[[4-(dimethylamino)cyclohexylidene]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[[4-(dimethylamino)cyclohexylidene]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine (CID 163964526) is 4-N-[[4-(dimethylamino)cyclohexylidene]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[[4-(dimethylamino)cyclohexylidene]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[[4-(dimethylamino)cyclohexylidene]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine is CN(C)C1CCC(=CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-N-[[4-(dimethylamino)cyclohexylidene]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine?
The InChIKey is IWSGBJYIBBIJLY-KAMYIIQDSA-N. The full InChI is InChI=1S/C21H25F3N6O3/c1-29(2)16-9-7-14(8-10-16)11-25-19-17(30(31)32)13-27-20(28-19)26-12-15-5-3-4-6-18(15)33-21(22,23)24/h3-6,11,13,16H,7-10,12H2,1-2H3,(H2,25,26,27,28)/b14-11-.
What are the key properties of 4-N-[[4-(dimethylamino)cyclohexylidene]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine?
4-N-[[4-(dimethylamino)cyclohexylidene]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine has a molecular weight of 466.46 g/mol, XLogP of 4.70, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[[4-(dimethylamino)cyclohexylidene]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 163964526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).