4-N-[2-[2-(trifluoromethoxy)phenyl]ethyl]quinazoline-4,6-diamine

C17H15F3N4O — CID 139981834

IUPAC4-N-[2-[2-(trifluoromethoxy)phenyl]ethyl]quinazoline-4,6-diamine
SMILESNc1ccc2ncnc(NCCc3ccccc3OC(F)(F)F)c2c1
InChIInChI=1S/C17H15F3N4O/c18-17(19,20)25-15-4-2-1-3-11(15)7-8-22-16-13-9-12(21)5-6-14(13)23-10-24-16/h1-6,9-10H,7-8,21H2,(H,22,23,24)
InChIKeyNFVUDGFIGIBJMQ-UHFFFAOYSA-N
MW348.33 g/mol
LogP3.77
Rot. Bonds5

About 4-N-[2-[2-(trifluoromethoxy)phenyl]ethyl]quinazoline-4,6-diamine

4-N-[2-[2-(trifluoromethoxy)phenyl]ethyl]quinazoline-4,6-diamine (PubChem CID 139981834) has the molecular formula C17H15F3N4O and a molecular weight of 348.33 g/mol. Its IUPAC name is 4-N-[2-[2-(trifluoromethoxy)phenyl]ethyl]quinazoline-4,6-diamine.

Molecular Properties

Compound Name4-N-[2-[2-(trifluoromethoxy)phenyl]ethyl]quinazoline-4,6-diamine
PubChem CID139981834
Molecular FormulaC17H15F3N4O
Molecular Weight348.33 g/mol
Exact Mass348.12
IUPAC Name4-N-[2-[2-(trifluoromethoxy)phenyl]ethyl]quinazoline-4,6-diamine
SMILESNc1ccc2ncnc(NCCc3ccccc3OC(F)(F)F)c2c1
InChIInChI=1S/C17H15F3N4O/c18-17(19,20)25-15-4-2-1-3-11(15)7-8-22-16-13-9-12(21)5-6-14(13)23-10-24-16/h1-6,9-10H,7-8,21H2,(H,22,23,24)
InChIKeyNFVUDGFIGIBJMQ-UHFFFAOYSA-N
XLogP3.77
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.33
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-N-[2-(2-but-2-enoxyphenyl)ethyl]quinazoline-4,6-diamine
CID 139981921
4-N-[2-[2-(3-methylbutoxy)phenyl]ethyl]quinazoline-4,6-diamine
CID 139981975
4-N-[2-(2-thiophen-2-yloxyphenyl)ethyl]quinazoline-4,6-diamine
CID 139981950
4-N-[2-(2-cyclopent-2-en-1-yloxyphenyl)ethyl]quinazoline-4,6-diamine
CID 139981968
4-N-[2-(2-pyridin-4-ylphenyl)ethyl]quinazoline-4,6-diamine
CID 139981788
4-N-[(2-fluorophenyl)methyl]quinazoline-4,6-diamine
CID 64590253
4-N-[2-(3-fluorophenyl)ethyl]quinazoline-4,6-diamine
CID 64590268
4-N-[2-[3-(2-fluoroethoxy)phenyl]ethyl]quinazoline-4,6-diamine
CID 139981903
4-N-[2-(3-chlorophenyl)ethyl]quinazoline-4,6-diamine
CID 509543
3-[(6-aminoquinazolin-4-yl)amino]propan-1-ol
CID 64587683
4-[(6-aminoquinazolin-4-yl)amino]butanamide
CID 64589483
N-[2-(2,3-difluorophenyl)ethyl]-6-fluoroquinazolin-4-amine
CID 91642669

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-[2-(trifluoromethoxy)phenyl]ethyl]quinazoline-4,6-diamine?
The IUPAC name of 4-N-[2-[2-(trifluoromethoxy)phenyl]ethyl]quinazoline-4,6-diamine (CID 139981834) is 4-N-[2-[2-(trifluoromethoxy)phenyl]ethyl]quinazoline-4,6-diamine.
What is the SMILES notation for 4-N-[2-[2-(trifluoromethoxy)phenyl]ethyl]quinazoline-4,6-diamine?
The canonical SMILES for 4-N-[2-[2-(trifluoromethoxy)phenyl]ethyl]quinazoline-4,6-diamine is Nc1ccc2ncnc(NCCc3ccccc3OC(F)(F)F)c2c1.
What is the InChIKey of 4-N-[2-[2-(trifluoromethoxy)phenyl]ethyl]quinazoline-4,6-diamine?
The InChIKey is NFVUDGFIGIBJMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O/c18-17(19,20)25-15-4-2-1-3-11(15)7-8-22-16-13-9-12(21)5-6-14(13)23-10-24-16/h1-6,9-10H,7-8,21H2,(H,22,23,24).
What are the key properties of 4-N-[2-[2-(trifluoromethoxy)phenyl]ethyl]quinazoline-4,6-diamine?
4-N-[2-[2-(trifluoromethoxy)phenyl]ethyl]quinazoline-4,6-diamine has a molecular weight of 348.33 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-[2-(trifluoromethoxy)phenyl]ethyl]quinazoline-4,6-diamine is sourced from PubChem (CID 139981834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).