6-(4-cyclohexylanilino)quinazoline-5,8-dione

C20H19N3O2 — CID 130408024

IUPAC6-(4-cyclohexylanilino)quinazoline-5,8-dione
SMILESO=C1C(Nc2ccc(C3CCCCC3)cc2)=CC(=O)c2ncncc21
InChIInChI=1S/C20H19N3O2/c24-18-10-17(20(25)16-11-21-12-22-19(16)18)23-15-8-6-14(7-9-15)13-4-2-1-3-5-13/h6-13,23H,1-5H2
InChIKeyFUKMYMHAAPAMCF-UHFFFAOYSA-N
MW333.39 g/mol
LogP3.90
Rot. Bonds3

About 6-(4-cyclohexylanilino)quinazoline-5,8-dione

6-(4-cyclohexylanilino)quinazoline-5,8-dione (PubChem CID 130408024) has the molecular formula C20H19N3O2 and a molecular weight of 333.39 g/mol. Its IUPAC name is 6-(4-cyclohexylanilino)quinazoline-5,8-dione.

Molecular Properties

Compound Name6-(4-cyclohexylanilino)quinazoline-5,8-dione
PubChem CID130408024
Molecular FormulaC20H19N3O2
Molecular Weight333.39 g/mol
Exact Mass333.15
IUPAC Name6-(4-cyclohexylanilino)quinazoline-5,8-dione
SMILESO=C1C(Nc2ccc(C3CCCCC3)cc2)=CC(=O)c2ncncc21
InChIInChI=1S/C20H19N3O2/c24-18-10-17(20(25)16-11-21-12-22-19(16)18)23-15-8-6-14(7-9-15)13-4-2-1-3-5-13/h6-13,23H,1-5H2
InChIKeyFUKMYMHAAPAMCF-UHFFFAOYSA-N
XLogP3.90
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(4-cyclohexylanilino)quinazoline-5,8-dione?
The IUPAC name of 6-(4-cyclohexylanilino)quinazoline-5,8-dione (CID 130408024) is 6-(4-cyclohexylanilino)quinazoline-5,8-dione.
What is the SMILES notation for 6-(4-cyclohexylanilino)quinazoline-5,8-dione?
The canonical SMILES for 6-(4-cyclohexylanilino)quinazoline-5,8-dione is O=C1C(Nc2ccc(C3CCCCC3)cc2)=CC(=O)c2ncncc21.
What is the InChIKey of 6-(4-cyclohexylanilino)quinazoline-5,8-dione?
The InChIKey is FUKMYMHAAPAMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2/c24-18-10-17(20(25)16-11-21-12-22-19(16)18)23-15-8-6-14(7-9-15)13-4-2-1-3-5-13/h6-13,23H,1-5H2.
What are the key properties of 6-(4-cyclohexylanilino)quinazoline-5,8-dione?
6-(4-cyclohexylanilino)quinazoline-5,8-dione has a molecular weight of 333.39 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-cyclohexylanilino)quinazoline-5,8-dione is sourced from PubChem (CID 130408024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).