methyl 3-[(4-aminoquinazolin-2-yl)amino]benzoate

C16H14N4O2 — CID 50947920

IUPACmethyl 3-[(4-aminoquinazolin-2-yl)amino]benzoate
SMILESCOC(=O)c1cccc(Nc2nc(N)c3ccccc3n2)c1
InChIInChI=1S/C16H14N4O2/c1-22-15(21)10-5-4-6-11(9-10)18-16-19-13-8-3-2-7-12(13)14(17)20-16/h2-9H,1H3,(H3,17,18,19,20)
InChIKeyRNVRWLMBVQWBGU-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.74
Rot. Bonds3

About methyl 3-[(4-aminoquinazolin-2-yl)amino]benzoate

methyl 3-[(4-aminoquinazolin-2-yl)amino]benzoate (PubChem CID 50947920) has the molecular formula C16H14N4O2 and a molecular weight of 294.31 g/mol. Its IUPAC name is methyl 3-[(4-aminoquinazolin-2-yl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[(4-aminoquinazolin-2-yl)amino]benzoate
PubChem CID50947920
Molecular FormulaC16H14N4O2
Molecular Weight294.31 g/mol
Exact Mass294.11
IUPAC Namemethyl 3-[(4-aminoquinazolin-2-yl)amino]benzoate
SMILESCOC(=O)c1cccc(Nc2nc(N)c3ccccc3n2)c1
InChIInChI=1S/C16H14N4O2/c1-22-15(21)10-5-4-6-11(9-10)18-16-19-13-8-3-2-7-12(13)14(17)20-16/h2-9H,1H3,(H3,17,18,19,20)
InChIKeyRNVRWLMBVQWBGU-UHFFFAOYSA-N
XLogP2.74
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-[(4-aminoquinazolin-2-yl)amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-aminoquinazolin-2-yl)amino]benzoate?
The IUPAC name of methyl 3-[(4-aminoquinazolin-2-yl)amino]benzoate (CID 50947920) is methyl 3-[(4-aminoquinazolin-2-yl)amino]benzoate.
What is the SMILES notation for methyl 3-[(4-aminoquinazolin-2-yl)amino]benzoate?
The canonical SMILES for methyl 3-[(4-aminoquinazolin-2-yl)amino]benzoate is COC(=O)c1cccc(Nc2nc(N)c3ccccc3n2)c1.
What is the InChIKey of methyl 3-[(4-aminoquinazolin-2-yl)amino]benzoate?
The InChIKey is RNVRWLMBVQWBGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O2/c1-22-15(21)10-5-4-6-11(9-10)18-16-19-13-8-3-2-7-12(13)14(17)20-16/h2-9H,1H3,(H3,17,18,19,20).
What are the key properties of methyl 3-[(4-aminoquinazolin-2-yl)amino]benzoate?
methyl 3-[(4-aminoquinazolin-2-yl)amino]benzoate has a molecular weight of 294.31 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-aminoquinazolin-2-yl)amino]benzoate is sourced from PubChem (CID 50947920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).