1-(4-aminobutyl)quinazolin-4-one

C12H15N3O — CID 82512666

IUPAC1-(4-aminobutyl)quinazolin-4-one
SMILESNCCCCn1cnc(=O)c2ccccc21
InChIInChI=1S/C12H15N3O/c13-7-3-4-8-15-9-14-12(16)10-5-1-2-6-11(10)15/h1-2,5-6,9H,3-4,7-8,13H2
InChIKeyAHIRFEHAMZUFCY-UHFFFAOYSA-N
MW217.27 g/mol
LogP1.14
Rot. Bonds4

About 1-(4-aminobutyl)quinazolin-4-one

1-(4-aminobutyl)quinazolin-4-one (PubChem CID 82512666) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is 1-(4-aminobutyl)quinazolin-4-one.

Molecular Properties

Compound Name1-(4-aminobutyl)quinazolin-4-one
PubChem CID82512666
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC Name1-(4-aminobutyl)quinazolin-4-one
SMILESNCCCCn1cnc(=O)c2ccccc21
InChIInChI=1S/C12H15N3O/c13-7-3-4-8-15-9-14-12(16)10-5-1-2-6-11(10)15/h1-2,5-6,9H,3-4,7-8,13H2
InChIKeyAHIRFEHAMZUFCY-UHFFFAOYSA-N
XLogP1.14
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-aminobutyl)quinazolin-4-one?
The IUPAC name of 1-(4-aminobutyl)quinazolin-4-one (CID 82512666) is 1-(4-aminobutyl)quinazolin-4-one.
What is the SMILES notation for 1-(4-aminobutyl)quinazolin-4-one?
The canonical SMILES for 1-(4-aminobutyl)quinazolin-4-one is NCCCCn1cnc(=O)c2ccccc21.
What is the InChIKey of 1-(4-aminobutyl)quinazolin-4-one?
The InChIKey is AHIRFEHAMZUFCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O/c13-7-3-4-8-15-9-14-12(16)10-5-1-2-6-11(10)15/h1-2,5-6,9H,3-4,7-8,13H2.
What are the key properties of 1-(4-aminobutyl)quinazolin-4-one?
1-(4-aminobutyl)quinazolin-4-one has a molecular weight of 217.27 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminobutyl)quinazolin-4-one is sourced from PubChem (CID 82512666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).