2-(4-aminobutylamino)-7-bromo-6-fluoro-3H-quinazolin-4-one

C12H14BrFN4O — CID 178029596

IUPAC2-(4-aminobutylamino)-7-bromo-6-fluoro-3H-quinazolin-4-one
SMILESNCCCCNc1nc2cc(Br)c(F)cc2c(=O)[nH]1
InChIInChI=1S/C12H14BrFN4O/c13-8-6-10-7(5-9(8)14)11(19)18-12(17-10)16-4-2-1-3-15/h5-6H,1-4,15H2,(H2,16,17,18,19)
InChIKeyKWFVTKWQTQHTHZ-UHFFFAOYSA-N
MW329.17 g/mol
LogP1.98
Rot. Bonds5

About 2-(4-aminobutylamino)-7-bromo-6-fluoro-3H-quinazolin-4-one

2-(4-aminobutylamino)-7-bromo-6-fluoro-3H-quinazolin-4-one (PubChem CID 178029596) has the molecular formula C12H14BrFN4O and a molecular weight of 329.17 g/mol. Its IUPAC name is 2-(4-aminobutylamino)-7-bromo-6-fluoro-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-(4-aminobutylamino)-7-bromo-6-fluoro-3H-quinazolin-4-one
PubChem CID178029596
Molecular FormulaC12H14BrFN4O
Molecular Weight329.17 g/mol
Exact Mass328.03
IUPAC Name2-(4-aminobutylamino)-7-bromo-6-fluoro-3H-quinazolin-4-one
SMILESNCCCCNc1nc2cc(Br)c(F)cc2c(=O)[nH]1
InChIInChI=1S/C12H14BrFN4O/c13-8-6-10-7(5-9(8)14)11(19)18-12(17-10)16-4-2-1-3-15/h5-6H,1-4,15H2,(H2,16,17,18,19)
InChIKeyKWFVTKWQTQHTHZ-UHFFFAOYSA-N
XLogP1.98
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.17
LogP ≤ 51.98
H-Bond Donors ≤ 53
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 2-(4-aminobutylamino)-7-bromo-6-fluoro-3H-quinazolin-4-one?
The IUPAC name of 2-(4-aminobutylamino)-7-bromo-6-fluoro-3H-quinazolin-4-one (CID 178029596) is 2-(4-aminobutylamino)-7-bromo-6-fluoro-3H-quinazolin-4-one.
What is the SMILES notation for 2-(4-aminobutylamino)-7-bromo-6-fluoro-3H-quinazolin-4-one?
The canonical SMILES for 2-(4-aminobutylamino)-7-bromo-6-fluoro-3H-quinazolin-4-one is NCCCCNc1nc2cc(Br)c(F)cc2c(=O)[nH]1.
What is the InChIKey of 2-(4-aminobutylamino)-7-bromo-6-fluoro-3H-quinazolin-4-one?
The InChIKey is KWFVTKWQTQHTHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFN4O/c13-8-6-10-7(5-9(8)14)11(19)18-12(17-10)16-4-2-1-3-15/h5-6H,1-4,15H2,(H2,16,17,18,19).
What are the key properties of 2-(4-aminobutylamino)-7-bromo-6-fluoro-3H-quinazolin-4-one?
2-(4-aminobutylamino)-7-bromo-6-fluoro-3H-quinazolin-4-one has a molecular weight of 329.17 g/mol, XLogP of 1.98, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminobutylamino)-7-bromo-6-fluoro-3H-quinazolin-4-one is sourced from PubChem (CID 178029596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).