methyl 3-[4-[(6-fluoroquinazolin-4-yl)amino]phenyl]-2-methylpropanoate

C19H18FN3O2 — CID 133466647

IUPACmethyl 3-[4-[(6-fluoroquinazolin-4-yl)amino]phenyl]-2-methylpropanoate
SMILESCOC(=O)C(C)Cc1ccc(Nc2ncnc3ccc(F)cc23)cc1
InChIInChI=1S/C19H18FN3O2/c1-12(19(24)25-2)9-13-3-6-15(7-4-13)23-18-16-10-14(20)5-8-17(16)21-11-22-18/h3-8,10-12H,9H2,1-2H3,(H,21,22,23)
InChIKeyNCIXINBWZRUBDD-UHFFFAOYSA-N
MW339.37 g/mol
LogP3.86
Rot. Bonds5

About methyl 3-[4-[(6-fluoroquinazolin-4-yl)amino]phenyl]-2-methylpropanoate

methyl 3-[4-[(6-fluoroquinazolin-4-yl)amino]phenyl]-2-methylpropanoate (PubChem CID 133466647) has the molecular formula C19H18FN3O2 and a molecular weight of 339.37 g/mol. Its IUPAC name is methyl 3-[4-[(6-fluoroquinazolin-4-yl)amino]phenyl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[4-[(6-fluoroquinazolin-4-yl)amino]phenyl]-2-methylpropanoate
PubChem CID133466647
Molecular FormulaC19H18FN3O2
Molecular Weight339.37 g/mol
Exact Mass339.14
IUPAC Namemethyl 3-[4-[(6-fluoroquinazolin-4-yl)amino]phenyl]-2-methylpropanoate
SMILESCOC(=O)C(C)Cc1ccc(Nc2ncnc3ccc(F)cc23)cc1
InChIInChI=1S/C19H18FN3O2/c1-12(19(24)25-2)9-13-3-6-15(7-4-13)23-18-16-10-14(20)5-8-17(16)21-11-22-18/h3-8,10-12H,9H2,1-2H3,(H,21,22,23)
InChIKeyNCIXINBWZRUBDD-UHFFFAOYSA-N
XLogP3.86
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(6-fluoroquinazolin-4-yl)amino]phenyl]-2-methylpropanoate?
The IUPAC name of methyl 3-[4-[(6-fluoroquinazolin-4-yl)amino]phenyl]-2-methylpropanoate (CID 133466647) is methyl 3-[4-[(6-fluoroquinazolin-4-yl)amino]phenyl]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[4-[(6-fluoroquinazolin-4-yl)amino]phenyl]-2-methylpropanoate?
The canonical SMILES for methyl 3-[4-[(6-fluoroquinazolin-4-yl)amino]phenyl]-2-methylpropanoate is COC(=O)C(C)Cc1ccc(Nc2ncnc3ccc(F)cc23)cc1.
What is the InChIKey of methyl 3-[4-[(6-fluoroquinazolin-4-yl)amino]phenyl]-2-methylpropanoate?
The InChIKey is NCIXINBWZRUBDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O2/c1-12(19(24)25-2)9-13-3-6-15(7-4-13)23-18-16-10-14(20)5-8-17(16)21-11-22-18/h3-8,10-12H,9H2,1-2H3,(H,21,22,23).
What are the key properties of methyl 3-[4-[(6-fluoroquinazolin-4-yl)amino]phenyl]-2-methylpropanoate?
methyl 3-[4-[(6-fluoroquinazolin-4-yl)amino]phenyl]-2-methylpropanoate has a molecular weight of 339.37 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(6-fluoroquinazolin-4-yl)amino]phenyl]-2-methylpropanoate is sourced from PubChem (CID 133466647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).