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

C17H15N3O2 — CID 720617

IUPACmethyl 3-[(6-methylquinazolin-4-yl)amino]benzoate
SMILESCOC(=O)c1cccc(Nc2ncnc3ccc(C)cc23)c1
InChIInChI=1S/C17H15N3O2/c1-11-6-7-15-14(8-11)16(19-10-18-15)20-13-5-3-4-12(9-13)17(21)22-2/h3-10H,1-2H3,(H,18,19,20)
InChIKeyYJEQJJSUJVLTFL-UHFFFAOYSA-N
MW293.33 g/mol
LogP3.47
Rot. Bonds3

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

methyl 3-[(6-methylquinazolin-4-yl)amino]benzoate (PubChem CID 720617) has the molecular formula C17H15N3O2 and a molecular weight of 293.33 g/mol. Its IUPAC name is methyl 3-[(6-methylquinazolin-4-yl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[(6-methylquinazolin-4-yl)amino]benzoate
PubChem CID720617
Molecular FormulaC17H15N3O2
Molecular Weight293.33 g/mol
Exact Mass293.12
IUPAC Namemethyl 3-[(6-methylquinazolin-4-yl)amino]benzoate
SMILESCOC(=O)c1cccc(Nc2ncnc3ccc(C)cc23)c1
InChIInChI=1S/C17H15N3O2/c1-11-6-7-15-14(8-11)16(19-10-18-15)20-13-5-3-4-12(9-13)17(21)22-2/h3-10H,1-2H3,(H,18,19,20)
InChIKeyYJEQJJSUJVLTFL-UHFFFAOYSA-N
XLogP3.47
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(6-methylquinazolin-4-yl)amino]benzoate?
The IUPAC name of methyl 3-[(6-methylquinazolin-4-yl)amino]benzoate (CID 720617) is methyl 3-[(6-methylquinazolin-4-yl)amino]benzoate.
What is the SMILES notation for methyl 3-[(6-methylquinazolin-4-yl)amino]benzoate?
The canonical SMILES for methyl 3-[(6-methylquinazolin-4-yl)amino]benzoate is COC(=O)c1cccc(Nc2ncnc3ccc(C)cc23)c1.
What is the InChIKey of methyl 3-[(6-methylquinazolin-4-yl)amino]benzoate?
The InChIKey is YJEQJJSUJVLTFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2/c1-11-6-7-15-14(8-11)16(19-10-18-15)20-13-5-3-4-12(9-13)17(21)22-2/h3-10H,1-2H3,(H,18,19,20).
What are the key properties of methyl 3-[(6-methylquinazolin-4-yl)amino]benzoate?
methyl 3-[(6-methylquinazolin-4-yl)amino]benzoate has a molecular weight of 293.33 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(6-methylquinazolin-4-yl)amino]benzoate is sourced from PubChem (CID 720617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).