5-methoxy-2-[(E)-C-methyl-N-[[2-(trifluoromethyl)quinazolin-4-yl]amino]carbonimidoyl]phenol

C18H15F3N4O2 — CID 135846545

IUPAC5-methoxy-2-[(E)-C-methyl-N-[[2-(trifluoromethyl)quinazolin-4-yl]amino]carbonimidoyl]phenol
SMILESCOc1ccc(/C(C)=N/Nc2nc(C(F)(F)F)nc3ccccc23)c(O)c1
InChIInChI=1S/C18H15F3N4O2/c1-10(12-8-7-11(27-2)9-15(12)26)24-25-16-13-5-3-4-6-14(13)22-17(23-16)18(19,20)21/h3-9,26H,1-2H3,(H,22,23,25)/b24-10+
InChIKeyNJLMPLVRMHAFAF-YSURURNPSA-N
MW376.34 g/mol
LogP4.20
Rot. Bonds4

About 5-methoxy-2-[(E)-C-methyl-N-[[2-(trifluoromethyl)quinazolin-4-yl]amino]carbonimidoyl]phenol

5-methoxy-2-[(E)-C-methyl-N-[[2-(trifluoromethyl)quinazolin-4-yl]amino]carbonimidoyl]phenol (PubChem CID 135846545) has the molecular formula C18H15F3N4O2 and a molecular weight of 376.34 g/mol. Its IUPAC name is 5-methoxy-2-[(E)-C-methyl-N-[[2-(trifluoromethyl)quinazolin-4-yl]amino]carbonimidoyl]phenol.

Molecular Properties

Compound Name5-methoxy-2-[(E)-C-methyl-N-[[2-(trifluoromethyl)quinazolin-4-yl]amino]carbonimidoyl]phenol
PubChem CID135846545
Molecular FormulaC18H15F3N4O2
Molecular Weight376.34 g/mol
Exact Mass376.11
IUPAC Name5-methoxy-2-[(E)-C-methyl-N-[[2-(trifluoromethyl)quinazolin-4-yl]amino]carbonimidoyl]phenol
SMILESCOc1ccc(/C(C)=N/Nc2nc(C(F)(F)F)nc3ccccc23)c(O)c1
InChIInChI=1S/C18H15F3N4O2/c1-10(12-8-7-11(27-2)9-15(12)26)24-25-16-13-5-3-4-6-14(13)22-17(23-16)18(19,20)21/h3-9,26H,1-2H3,(H,22,23,25)/b24-10+
InChIKeyNJLMPLVRMHAFAF-YSURURNPSA-N
XLogP4.20
TPSA79.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.34
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-1-(2,4-dimethoxyphenyl)ethylideneamino]-2-(trifluoromethyl)quinazolin-4-amine
CID 8982089
5-methoxy-2-[(E)-C-methyl-N-[2-(trifluoromethyl)anilino]carbonimidoyl]phenol
CID 135614035
3-methyl-4-[(Z)-C-methyl-N-[[2-(trifluoromethyl)quinazolin-4-yl]amino]carbonimidoyl]-1,2-thiazol-5-amine
CID 9396989
N-[(E)-1-(4-methoxyphenyl)ethylideneamino]-2-methylquinazolin-4-amine
CID 59846655
2-[(E)-N-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)-C-methylcarbonimidoyl]-5-methoxyphenol
CID 135770959
1-(4-methoxyphenyl)-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]urea
CID 59081814
2-[(E)-N-[[2-(2-fluorophenyl)quinazolin-4-yl]amino]-C-methylcarbonimidoyl]phenol
CID 135822013
2-[[2-(trifluoromethyl)quinazolin-4-yl]amino]phenol
CID 21003212
7-methoxy-N-(2-phenylethyl)-2-(trifluoromethyl)quinazolin-4-amine
CID 21003694
N-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]-2-(trifluoromethyl)quinazolin-4-amine
CID 8982230
2-[(E)-N-(4-chloroanilino)-C-methylcarbonimidoyl]-5-methoxyphenol;hydrochloride
CID 135675803
2-[(Z)-N-[[4-(4-methoxyphenyl)-6-phenylpyrimidin-2-yl]amino]-C-methylcarbonimidoyl]phenol
CID 136747859

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-[(E)-C-methyl-N-[[2-(trifluoromethyl)quinazolin-4-yl]amino]carbonimidoyl]phenol?
The IUPAC name of 5-methoxy-2-[(E)-C-methyl-N-[[2-(trifluoromethyl)quinazolin-4-yl]amino]carbonimidoyl]phenol (CID 135846545) is 5-methoxy-2-[(E)-C-methyl-N-[[2-(trifluoromethyl)quinazolin-4-yl]amino]carbonimidoyl]phenol.
What is the SMILES notation for 5-methoxy-2-[(E)-C-methyl-N-[[2-(trifluoromethyl)quinazolin-4-yl]amino]carbonimidoyl]phenol?
The canonical SMILES for 5-methoxy-2-[(E)-C-methyl-N-[[2-(trifluoromethyl)quinazolin-4-yl]amino]carbonimidoyl]phenol is COc1ccc(/C(C)=N/Nc2nc(C(F)(F)F)nc3ccccc23)c(O)c1.
What is the InChIKey of 5-methoxy-2-[(E)-C-methyl-N-[[2-(trifluoromethyl)quinazolin-4-yl]amino]carbonimidoyl]phenol?
The InChIKey is NJLMPLVRMHAFAF-YSURURNPSA-N. The full InChI is InChI=1S/C18H15F3N4O2/c1-10(12-8-7-11(27-2)9-15(12)26)24-25-16-13-5-3-4-6-14(13)22-17(23-16)18(19,20)21/h3-9,26H,1-2H3,(H,22,23,25)/b24-10+.
What are the key properties of 5-methoxy-2-[(E)-C-methyl-N-[[2-(trifluoromethyl)quinazolin-4-yl]amino]carbonimidoyl]phenol?
5-methoxy-2-[(E)-C-methyl-N-[[2-(trifluoromethyl)quinazolin-4-yl]amino]carbonimidoyl]phenol has a molecular weight of 376.34 g/mol, XLogP of 4.20, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-[(E)-C-methyl-N-[[2-(trifluoromethyl)quinazolin-4-yl]amino]carbonimidoyl]phenol is sourced from PubChem (CID 135846545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).