2-amino-5-[(6-methoxyquinazolin-2-yl)amino]benzonitrile

C16H13N5O — CID 141430956

IUPAC2-amino-5-[(6-methoxyquinazolin-2-yl)amino]benzonitrile
SMILESCOc1ccc2nc(Nc3ccc(N)c(C#N)c3)ncc2c1
InChIInChI=1S/C16H13N5O/c1-22-13-3-5-15-11(7-13)9-19-16(21-15)20-12-2-4-14(18)10(6-12)8-17/h2-7,9H,18H2,1H3,(H,19,20,21)
InChIKeyJPJYLUJOKKPHMG-UHFFFAOYSA-N
MW291.31 g/mol
LogP2.84
Rot. Bonds3

About 2-amino-5-[(6-methoxyquinazolin-2-yl)amino]benzonitrile

2-amino-5-[(6-methoxyquinazolin-2-yl)amino]benzonitrile (PubChem CID 141430956) has the molecular formula C16H13N5O and a molecular weight of 291.31 g/mol. Its IUPAC name is 2-amino-5-[(6-methoxyquinazolin-2-yl)amino]benzonitrile.

Molecular Properties

Compound Name2-amino-5-[(6-methoxyquinazolin-2-yl)amino]benzonitrile
PubChem CID141430956
Molecular FormulaC16H13N5O
Molecular Weight291.31 g/mol
Exact Mass291.11
IUPAC Name2-amino-5-[(6-methoxyquinazolin-2-yl)amino]benzonitrile
SMILESCOc1ccc2nc(Nc3ccc(N)c(C#N)c3)ncc2c1
InChIInChI=1S/C16H13N5O/c1-22-13-3-5-15-11(7-13)9-19-16(21-15)20-12-2-4-14(18)10(6-12)8-17/h2-7,9H,18H2,1H3,(H,19,20,21)
InChIKeyJPJYLUJOKKPHMG-UHFFFAOYSA-N
XLogP2.84
TPSA96.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[(6-methoxyquinazolin-2-yl)amino]benzonitrile?
The IUPAC name of 2-amino-5-[(6-methoxyquinazolin-2-yl)amino]benzonitrile (CID 141430956) is 2-amino-5-[(6-methoxyquinazolin-2-yl)amino]benzonitrile.
What is the SMILES notation for 2-amino-5-[(6-methoxyquinazolin-2-yl)amino]benzonitrile?
The canonical SMILES for 2-amino-5-[(6-methoxyquinazolin-2-yl)amino]benzonitrile is COc1ccc2nc(Nc3ccc(N)c(C#N)c3)ncc2c1.
What is the InChIKey of 2-amino-5-[(6-methoxyquinazolin-2-yl)amino]benzonitrile?
The InChIKey is JPJYLUJOKKPHMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O/c1-22-13-3-5-15-11(7-13)9-19-16(21-15)20-12-2-4-14(18)10(6-12)8-17/h2-7,9H,18H2,1H3,(H,19,20,21).
What are the key properties of 2-amino-5-[(6-methoxyquinazolin-2-yl)amino]benzonitrile?
2-amino-5-[(6-methoxyquinazolin-2-yl)amino]benzonitrile has a molecular weight of 291.31 g/mol, XLogP of 2.84, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[(6-methoxyquinazolin-2-yl)amino]benzonitrile is sourced from PubChem (CID 141430956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).