N'-(4-morpholin-4-ylanilino)-N-pyrimidin-2-ylimino-4-(trifluoromethyl)benzenecarboximidamide

C22H20F3N7O — CID 59112393

IUPACN'-(4-morpholin-4-ylanilino)-N-pyrimidin-2-ylimino-4-(trifluoromethyl)benzenecarboximidamide
SMILESFC(F)(F)c1ccc(C(=N/Nc2ccc(N3CCOCC3)cc2)/N=N/c2ncccn2)cc1
InChIInChI=1S/C22H20F3N7O/c23-22(24,25)17-4-2-16(3-5-17)20(30-31-21-26-10-1-11-27-21)29-28-18-6-8-19(9-7-18)32-12-14-33-15-13-32/h1-11,28H,12-15H2/b29-20-,31-30+
InChIKeyNCRZPXBKKNRUSB-PRNCLZLASA-N
MW455.44 g/mol
LogP4.89
Rot. Bonds5

About N'-(4-morpholin-4-ylanilino)-N-pyrimidin-2-ylimino-4-(trifluoromethyl)benzenecarboximidamide

N'-(4-morpholin-4-ylanilino)-N-pyrimidin-2-ylimino-4-(trifluoromethyl)benzenecarboximidamide (PubChem CID 59112393) has the molecular formula C22H20F3N7O and a molecular weight of 455.44 g/mol. Its IUPAC name is N'-(4-morpholin-4-ylanilino)-N-pyrimidin-2-ylimino-4-(trifluoromethyl)benzenecarboximidamide.

Molecular Properties

Compound NameN'-(4-morpholin-4-ylanilino)-N-pyrimidin-2-ylimino-4-(trifluoromethyl)benzenecarboximidamide
PubChem CID59112393
Molecular FormulaC22H20F3N7O
Molecular Weight455.44 g/mol
Exact Mass455.17
IUPAC NameN'-(4-morpholin-4-ylanilino)-N-pyrimidin-2-ylimino-4-(trifluoromethyl)benzenecarboximidamide
SMILESFC(F)(F)c1ccc(C(=N/Nc2ccc(N3CCOCC3)cc2)/N=N/c2ncccn2)cc1
InChIInChI=1S/C22H20F3N7O/c23-22(24,25)17-4-2-16(3-5-17)20(30-31-21-26-10-1-11-27-21)29-28-18-6-8-19(9-7-18)32-12-14-33-15-13-32/h1-11,28H,12-15H2/b29-20-,31-30+
InChIKeyNCRZPXBKKNRUSB-PRNCLZLASA-N
XLogP4.89
TPSA87.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.44
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(4-morpholin-4-ylphenyl)-[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazene
CID 88874788
N-(2-morpholin-4-ylpyrimidin-5-yl)-4-(trifluoromethyl)benzamide
CID 53164816
2-(4-morpholin-4-ylanilino)-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
CID 117092220
N-(4-morpholin-4-ylphenyl)-3,5-bis(trifluoromethyl)benzamide
CID 2565226
3-fluoro-N-(4-morpholin-4-ylphenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]benzamide
CID 59673274
4-morpholin-4-yl-N-(pyrimidin-2-ylmethyl)aniline
CID 63180269
4-morpholin-4-yl-N-[4-[4-[(4-morpholin-4-ylbenzoyl)amino]anilino]phenyl]benzamide
CID 67686927
2-[[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]hydrazinylidene]propanedinitrile
CID 169337957
4-morpholin-4-yl-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide
CID 146405943
bis(2,2,2-trifluoroacetic acid);2,2,2-trifluoro-1-[6-(4-morpholin-4-ylanilino)-3-pyridinyl]ethanone
CID 171930495
N-(5-morpholin-4-yl-2-pyridinyl)-1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxamide
CID 55549138
4-morpholin-4-yl-N-phenylaniline
CID 159018746

Frequently Asked Questions

What is the IUPAC name of N'-(4-morpholin-4-ylanilino)-N-pyrimidin-2-ylimino-4-(trifluoromethyl)benzenecarboximidamide?
The IUPAC name of N'-(4-morpholin-4-ylanilino)-N-pyrimidin-2-ylimino-4-(trifluoromethyl)benzenecarboximidamide (CID 59112393) is N'-(4-morpholin-4-ylanilino)-N-pyrimidin-2-ylimino-4-(trifluoromethyl)benzenecarboximidamide.
What is the SMILES notation for N'-(4-morpholin-4-ylanilino)-N-pyrimidin-2-ylimino-4-(trifluoromethyl)benzenecarboximidamide?
The canonical SMILES for N'-(4-morpholin-4-ylanilino)-N-pyrimidin-2-ylimino-4-(trifluoromethyl)benzenecarboximidamide is FC(F)(F)c1ccc(C(=N/Nc2ccc(N3CCOCC3)cc2)/N=N/c2ncccn2)cc1.
What is the InChIKey of N'-(4-morpholin-4-ylanilino)-N-pyrimidin-2-ylimino-4-(trifluoromethyl)benzenecarboximidamide?
The InChIKey is NCRZPXBKKNRUSB-PRNCLZLASA-N. The full InChI is InChI=1S/C22H20F3N7O/c23-22(24,25)17-4-2-16(3-5-17)20(30-31-21-26-10-1-11-27-21)29-28-18-6-8-19(9-7-18)32-12-14-33-15-13-32/h1-11,28H,12-15H2/b29-20-,31-30+.
What are the key properties of N'-(4-morpholin-4-ylanilino)-N-pyrimidin-2-ylimino-4-(trifluoromethyl)benzenecarboximidamide?
N'-(4-morpholin-4-ylanilino)-N-pyrimidin-2-ylimino-4-(trifluoromethyl)benzenecarboximidamide has a molecular weight of 455.44 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-morpholin-4-ylanilino)-N-pyrimidin-2-ylimino-4-(trifluoromethyl)benzenecarboximidamide is sourced from PubChem (CID 59112393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).