[[6-chloro-2-(4-methylphenyl)quinazolin-4-yl]amino] benzoate

C22H16ClN3O2 — CID 46934253

IUPAC[[6-chloro-2-(4-methylphenyl)quinazolin-4-yl]amino] benzoate
SMILESCc1ccc(-c2nc(NOC(=O)c3ccccc3)c3cc(Cl)ccc3n2)cc1
InChIInChI=1S/C22H16ClN3O2/c1-14-7-9-15(10-8-14)20-24-19-12-11-17(23)13-18(19)21(25-20)26-28-22(27)16-5-3-2-4-6-16/h2-13H,1H3,(H,24,25,26)
InChIKeyOLVDBNWVBPACII-UHFFFAOYSA-N
MW389.84 g/mol
LogP5.44
Rot. Bonds4

About [[6-chloro-2-(4-methylphenyl)quinazolin-4-yl]amino] benzoate

[[6-chloro-2-(4-methylphenyl)quinazolin-4-yl]amino] benzoate (PubChem CID 46934253) has the molecular formula C22H16ClN3O2 and a molecular weight of 389.84 g/mol. Its IUPAC name is [[6-chloro-2-(4-methylphenyl)quinazolin-4-yl]amino] benzoate.

Molecular Properties

Compound Name[[6-chloro-2-(4-methylphenyl)quinazolin-4-yl]amino] benzoate
PubChem CID46934253
Molecular FormulaC22H16ClN3O2
Molecular Weight389.84 g/mol
Exact Mass389.09
IUPAC Name[[6-chloro-2-(4-methylphenyl)quinazolin-4-yl]amino] benzoate
SMILESCc1ccc(-c2nc(NOC(=O)c3ccccc3)c3cc(Cl)ccc3n2)cc1
InChIInChI=1S/C22H16ClN3O2/c1-14-7-9-15(10-8-14)20-24-19-12-11-17(23)13-18(19)21(25-20)26-28-22(27)16-5-3-2-4-6-16/h2-13H,1H3,(H,24,25,26)
InChIKeyOLVDBNWVBPACII-UHFFFAOYSA-N
XLogP5.44
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.84
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[6-chloro-2-(4-methylphenyl)quinazolin-4-yl]amino] benzoate?
The IUPAC name of [[6-chloro-2-(4-methylphenyl)quinazolin-4-yl]amino] benzoate (CID 46934253) is [[6-chloro-2-(4-methylphenyl)quinazolin-4-yl]amino] benzoate.
What is the SMILES notation for [[6-chloro-2-(4-methylphenyl)quinazolin-4-yl]amino] benzoate?
The canonical SMILES for [[6-chloro-2-(4-methylphenyl)quinazolin-4-yl]amino] benzoate is Cc1ccc(-c2nc(NOC(=O)c3ccccc3)c3cc(Cl)ccc3n2)cc1.
What is the InChIKey of [[6-chloro-2-(4-methylphenyl)quinazolin-4-yl]amino] benzoate?
The InChIKey is OLVDBNWVBPACII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN3O2/c1-14-7-9-15(10-8-14)20-24-19-12-11-17(23)13-18(19)21(25-20)26-28-22(27)16-5-3-2-4-6-16/h2-13H,1H3,(H,24,25,26).
What are the key properties of [[6-chloro-2-(4-methylphenyl)quinazolin-4-yl]amino] benzoate?
[[6-chloro-2-(4-methylphenyl)quinazolin-4-yl]amino] benzoate has a molecular weight of 389.84 g/mol, XLogP of 5.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[6-chloro-2-(4-methylphenyl)quinazolin-4-yl]amino] benzoate is sourced from PubChem (CID 46934253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).