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

C15H11N3O3 — CID 130408042

IUPAC6-[4-(hydroxymethyl)anilino]quinazoline-5,8-dione
SMILESO=C1C(Nc2ccc(CO)cc2)=CC(=O)c2ncncc21
InChIInChI=1S/C15H11N3O3/c19-7-9-1-3-10(4-2-9)18-12-5-13(20)14-11(15(12)21)6-16-8-17-14/h1-6,8,18-19H,7H2
InChIKeyZEORAXXDAMVAKT-UHFFFAOYSA-N
MW281.27 g/mol
LogP1.34
Rot. Bonds3

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

6-[4-(hydroxymethyl)anilino]quinazoline-5,8-dione (PubChem CID 130408042) has the molecular formula C15H11N3O3 and a molecular weight of 281.27 g/mol. Its IUPAC name is 6-[4-(hydroxymethyl)anilino]quinazoline-5,8-dione.

Molecular Properties

Compound Name6-[4-(hydroxymethyl)anilino]quinazoline-5,8-dione
PubChem CID130408042
Molecular FormulaC15H11N3O3
Molecular Weight281.27 g/mol
Exact Mass281.08
IUPAC Name6-[4-(hydroxymethyl)anilino]quinazoline-5,8-dione
SMILESO=C1C(Nc2ccc(CO)cc2)=CC(=O)c2ncncc21
InChIInChI=1S/C15H11N3O3/c19-7-9-1-3-10(4-2-9)18-12-5-13(20)14-11(15(12)21)6-16-8-17-14/h1-6,8,18-19H,7H2
InChIKeyZEORAXXDAMVAKT-UHFFFAOYSA-N
XLogP1.34
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-(3-Methoxyanilino)quinazoline-5,8-dione
CID 130408015
6-(4-Cyclohexylanilino)quinazoline-5,8-dione
CID 130408024
6-([1,1'-Biphenyl]-4-ylamino)quinazoline-5,8-dione
CID 130427189
4-((Pyrimidin-2-yl)amino)benzoic acid
CID 26343175
6-(4-Methylphenyl)amino-7-chloro-5,8-quinazolinedione
CID 44342289
4-[(5,8-Dioxoquinazolin-6-yl)amino]benzamide
CID 130408035
Methyl 4-[(5,8-dioxoquinazolin-6-yl)amino]benzoate
CID 130408043
Ethyl 4-[(5,8-dioxoquinazolin-6-yl)amino]benzoate
CID 130408072
6-[4-(4-Aminophenyl)anilino]quinazoline-5,8-dione
CID 130408074
[3-[(5,8-Dioxoquinazolin-6-yl)amino]phenyl]boronic acid
CID 137640478
US9579320, Example 460
CID 137528690
6-(cyclohexylamino)-N-(4-(hydroxymethyl)phenyl)pyrimidine-4-carboxamide
CID 46880838

Frequently Asked Questions

What is the IUPAC name of 6-[4-(hydroxymethyl)anilino]quinazoline-5,8-dione?
The IUPAC name of 6-[4-(hydroxymethyl)anilino]quinazoline-5,8-dione (CID 130408042) is 6-[4-(hydroxymethyl)anilino]quinazoline-5,8-dione.
What is the SMILES notation for 6-[4-(hydroxymethyl)anilino]quinazoline-5,8-dione?
The canonical SMILES for 6-[4-(hydroxymethyl)anilino]quinazoline-5,8-dione is O=C1C(Nc2ccc(CO)cc2)=CC(=O)c2ncncc21.
What is the InChIKey of 6-[4-(hydroxymethyl)anilino]quinazoline-5,8-dione?
The InChIKey is ZEORAXXDAMVAKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O3/c19-7-9-1-3-10(4-2-9)18-12-5-13(20)14-11(15(12)21)6-16-8-17-14/h1-6,8,18-19H,7H2.
What are the key properties of 6-[4-(hydroxymethyl)anilino]quinazoline-5,8-dione?
6-[4-(hydroxymethyl)anilino]quinazoline-5,8-dione has a molecular weight of 281.27 g/mol, XLogP of 1.34, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(hydroxymethyl)anilino]quinazoline-5,8-dione is sourced from PubChem (CID 130408042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).