5-[(6,7-dimethoxyquinazolin-4-yl)amino]-4-fluoro-2-methylphenol

C17H16FN3O3 — CID 5329010

IUPAC5-[(6,7-dimethoxyquinazolin-4-yl)amino]-4-fluoro-2-methylphenol
SMILESCOc1cc2ncnc(Nc3cc(O)c(C)cc3F)c2cc1OC
InChIInChI=1S/C17H16FN3O3/c1-9-4-11(18)13(6-14(9)22)21-17-10-5-15(23-2)16(24-3)7-12(10)19-8-20-17/h4-8,22H,1-3H3,(H,19,20,21)
InChIKeyXHXOJKOXEKXDSQ-UHFFFAOYSA-N
MW329.33 g/mol
LogP3.54
Rot. Bonds4

About 5-[(6,7-dimethoxyquinazolin-4-yl)amino]-4-fluoro-2-methylphenol

5-[(6,7-dimethoxyquinazolin-4-yl)amino]-4-fluoro-2-methylphenol (PubChem CID 5329010) has the molecular formula C17H16FN3O3 and a molecular weight of 329.33 g/mol. Its IUPAC name is 5-[(6,7-dimethoxyquinazolin-4-yl)amino]-4-fluoro-2-methylphenol.

Molecular Properties

Compound Name5-[(6,7-dimethoxyquinazolin-4-yl)amino]-4-fluoro-2-methylphenol
PubChem CID5329010
Molecular FormulaC17H16FN3O3
Molecular Weight329.33 g/mol
Exact Mass329.12
IUPAC Name5-[(6,7-dimethoxyquinazolin-4-yl)amino]-4-fluoro-2-methylphenol
SMILESCOc1cc2ncnc(Nc3cc(O)c(C)cc3F)c2cc1OC
InChIInChI=1S/C17H16FN3O3/c1-9-4-11(18)13(6-14(9)22)21-17-10-5-15(23-2)16(24-3)7-12(10)19-8-20-17/h4-8,22H,1-3H3,(H,19,20,21)
InChIKeyXHXOJKOXEKXDSQ-UHFFFAOYSA-N
XLogP3.54
TPSA76.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.33
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Erlotinib
CID 176870
Vandetanib
CID 3081361
Gefitinib
CID 123631
Erlotinib Hydrochloride
CID 176871
N-(3-Chlorophenyl)-6,7-dimethoxy-4-quinazolinamine
CID 2051
Icotinib
CID 22024915
PD-153035
CID 4705
2-(1-Piperazinyl)-4-amino-6,7-dimethoxyquinazoline
CID 616267
Abanoquil
CID 164089
Whi-P154
CID 3795
N-(3-chlorophenyl)-6,7-dimethoxyquinazolin-4-amine hydrochloride
CID 3035187
2-Chloro-6,7-dimethoxy-4-quinazolinamine
CID 90235

Frequently Asked Questions

What is the IUPAC name of 5-[(6,7-dimethoxyquinazolin-4-yl)amino]-4-fluoro-2-methylphenol?
The IUPAC name of 5-[(6,7-dimethoxyquinazolin-4-yl)amino]-4-fluoro-2-methylphenol (CID 5329010) is 5-[(6,7-dimethoxyquinazolin-4-yl)amino]-4-fluoro-2-methylphenol.
What is the SMILES notation for 5-[(6,7-dimethoxyquinazolin-4-yl)amino]-4-fluoro-2-methylphenol?
The canonical SMILES for 5-[(6,7-dimethoxyquinazolin-4-yl)amino]-4-fluoro-2-methylphenol is COc1cc2ncnc(Nc3cc(O)c(C)cc3F)c2cc1OC.
What is the InChIKey of 5-[(6,7-dimethoxyquinazolin-4-yl)amino]-4-fluoro-2-methylphenol?
The InChIKey is XHXOJKOXEKXDSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O3/c1-9-4-11(18)13(6-14(9)22)21-17-10-5-15(23-2)16(24-3)7-12(10)19-8-20-17/h4-8,22H,1-3H3,(H,19,20,21).
What are the key properties of 5-[(6,7-dimethoxyquinazolin-4-yl)amino]-4-fluoro-2-methylphenol?
5-[(6,7-dimethoxyquinazolin-4-yl)amino]-4-fluoro-2-methylphenol has a molecular weight of 329.33 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6,7-dimethoxyquinazolin-4-yl)amino]-4-fluoro-2-methylphenol is sourced from PubChem (CID 5329010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).