methyl 3-[(6-fluoroquinazolin-4-yl)amino]benzoate

C16H12FN3O2 — CID 110434578

IUPACmethyl 3-[(6-fluoroquinazolin-4-yl)amino]benzoate
SMILESCOC(=O)c1cccc(Nc2ncnc3ccc(F)cc23)c1
InChIInChI=1S/C16H12FN3O2/c1-22-16(21)10-3-2-4-12(7-10)20-15-13-8-11(17)5-6-14(13)18-9-19-15/h2-9H,1H3,(H,18,19,20)
InChIKeyVFEHRAFQYHDLMX-UHFFFAOYSA-N
MW297.29 g/mol
LogP3.30
Rot. Bonds3

About methyl 3-[(6-fluoroquinazolin-4-yl)amino]benzoate

methyl 3-[(6-fluoroquinazolin-4-yl)amino]benzoate (PubChem CID 110434578) has the molecular formula C16H12FN3O2 and a molecular weight of 297.29 g/mol. Its IUPAC name is methyl 3-[(6-fluoroquinazolin-4-yl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[(6-fluoroquinazolin-4-yl)amino]benzoate
PubChem CID110434578
Molecular FormulaC16H12FN3O2
Molecular Weight297.29 g/mol
Exact Mass297.09
IUPAC Namemethyl 3-[(6-fluoroquinazolin-4-yl)amino]benzoate
SMILESCOC(=O)c1cccc(Nc2ncnc3ccc(F)cc23)c1
InChIInChI=1S/C16H12FN3O2/c1-22-16(21)10-3-2-4-12(7-10)20-15-13-8-11(17)5-6-14(13)18-9-19-15/h2-9H,1H3,(H,18,19,20)
InChIKeyVFEHRAFQYHDLMX-UHFFFAOYSA-N
XLogP3.30
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.29
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[3-[(6-fluoroquinazolin-4-yl)amino]phenyl]acetate
CID 133443561
methyl 4-(3-ethynylanilino)quinazoline-6-carboxylate;hydrochloride
CID 18925071
methyl 4-[4-[(3-fluorophenyl)methoxy]-3-(iodomethyl)anilino]quinazoline-6-carboxylate
CID 89367137
[3-[(6-bromoquinazolin-4-yl)amino]phenyl] 4-fluorobenzoate
CID 23883890
methyl 3-[(7,8-dimethoxyquinazolin-4-yl)amino]benzoate
CID 110434452
methyl 3-[4-[(6-fluoroquinazolin-4-yl)amino]phenyl]-2-methylpropanoate
CID 133466647
3-[(6-fluoroquinazolin-4-yl)amino]benzonitrile
CID 46879811
1-[3-[(6-ethylquinazolin-4-yl)amino]phenyl]ethanone
CID 21002622
1-(3-acetylphenyl)-3-[4-(3-methoxyanilino)quinazolin-6-yl]urea
CID 44569443
methyl 3-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate
CID 20997970
methyl 4-(3-ethynylanilino)quinazoline-7-carboxylate;hydrochloride
CID 18925025
(2S)-2-chloro-1-[4-(3-methoxyanilino)quinazolin-6-yl]propan-1-one
CID 169450910

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(6-fluoroquinazolin-4-yl)amino]benzoate?
The IUPAC name of methyl 3-[(6-fluoroquinazolin-4-yl)amino]benzoate (CID 110434578) is methyl 3-[(6-fluoroquinazolin-4-yl)amino]benzoate.
What is the SMILES notation for methyl 3-[(6-fluoroquinazolin-4-yl)amino]benzoate?
The canonical SMILES for methyl 3-[(6-fluoroquinazolin-4-yl)amino]benzoate is COC(=O)c1cccc(Nc2ncnc3ccc(F)cc23)c1.
What is the InChIKey of methyl 3-[(6-fluoroquinazolin-4-yl)amino]benzoate?
The InChIKey is VFEHRAFQYHDLMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3O2/c1-22-16(21)10-3-2-4-12(7-10)20-15-13-8-11(17)5-6-14(13)18-9-19-15/h2-9H,1H3,(H,18,19,20).
What are the key properties of methyl 3-[(6-fluoroquinazolin-4-yl)amino]benzoate?
methyl 3-[(6-fluoroquinazolin-4-yl)amino]benzoate has a molecular weight of 297.29 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(6-fluoroquinazolin-4-yl)amino]benzoate is sourced from PubChem (CID 110434578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).