6-[4-(4-aminophenyl)anilino]quinazoline-5,8-dione

C20H14N4O2 — CID 130408074

IUPAC6-[4-(4-aminophenyl)anilino]quinazoline-5,8-dione
SMILESNc1ccc(-c2ccc(NC3=CC(=O)c4ncncc4C3=O)cc2)cc1
InChIInChI=1S/C20H14N4O2/c21-14-5-1-12(2-6-14)13-3-7-15(8-4-13)24-17-9-18(25)19-16(20(17)26)10-22-11-23-19/h1-11,24H,21H2
InChIKeyDMXMYYPTBGIEHP-UHFFFAOYSA-N
MW342.36 g/mol
LogP3.10
Rot. Bonds3

About 6-[4-(4-aminophenyl)anilino]quinazoline-5,8-dione

6-[4-(4-aminophenyl)anilino]quinazoline-5,8-dione (PubChem CID 130408074) has the molecular formula C20H14N4O2 and a molecular weight of 342.36 g/mol. Its IUPAC name is 6-[4-(4-aminophenyl)anilino]quinazoline-5,8-dione.

Molecular Properties

Compound Name6-[4-(4-aminophenyl)anilino]quinazoline-5,8-dione
PubChem CID130408074
Molecular FormulaC20H14N4O2
Molecular Weight342.36 g/mol
Exact Mass342.11
IUPAC Name6-[4-(4-aminophenyl)anilino]quinazoline-5,8-dione
SMILESNc1ccc(-c2ccc(NC3=CC(=O)c4ncncc4C3=O)cc2)cc1
InChIInChI=1S/C20H14N4O2/c21-14-5-1-12(2-6-14)13-3-7-15(8-4-13)24-17-9-18(25)19-16(20(17)26)10-22-11-23-19/h1-11,24H,21H2
InChIKeyDMXMYYPTBGIEHP-UHFFFAOYSA-N
XLogP3.10
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-aminophenyl)anilino]quinazoline-5,8-dione?
The IUPAC name of 6-[4-(4-aminophenyl)anilino]quinazoline-5,8-dione (CID 130408074) is 6-[4-(4-aminophenyl)anilino]quinazoline-5,8-dione.
What is the SMILES notation for 6-[4-(4-aminophenyl)anilino]quinazoline-5,8-dione?
The canonical SMILES for 6-[4-(4-aminophenyl)anilino]quinazoline-5,8-dione is Nc1ccc(-c2ccc(NC3=CC(=O)c4ncncc4C3=O)cc2)cc1.
What is the InChIKey of 6-[4-(4-aminophenyl)anilino]quinazoline-5,8-dione?
The InChIKey is DMXMYYPTBGIEHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O2/c21-14-5-1-12(2-6-14)13-3-7-15(8-4-13)24-17-9-18(25)19-16(20(17)26)10-22-11-23-19/h1-11,24H,21H2.
What are the key properties of 6-[4-(4-aminophenyl)anilino]quinazoline-5,8-dione?
6-[4-(4-aminophenyl)anilino]quinazoline-5,8-dione has a molecular weight of 342.36 g/mol, XLogP of 3.10, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-aminophenyl)anilino]quinazoline-5,8-dione is sourced from PubChem (CID 130408074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).