6-bromo-3-(4-methylpiperazin-1-yl)quinazolin-4-one

C13H15BrN4O — CID 71037622

IUPAC6-bromo-3-(4-methylpiperazin-1-yl)quinazolin-4-one
SMILESCN1CCN(n2cnc3ccc(Br)cc3c2=O)CC1
InChIInChI=1S/C13H15BrN4O/c1-16-4-6-17(7-5-16)18-9-15-12-3-2-10(14)8-11(12)13(18)19/h2-3,8-9H,4-7H2,1H3
InChIKeyKFWGULPSKMUZQC-UHFFFAOYSA-N
MW323.19 g/mol
LogP1.04
Rot. Bonds1

About 6-bromo-3-(4-methylpiperazin-1-yl)quinazolin-4-one

6-bromo-3-(4-methylpiperazin-1-yl)quinazolin-4-one (PubChem CID 71037622) has the molecular formula C13H15BrN4O and a molecular weight of 323.19 g/mol. Its IUPAC name is 6-bromo-3-(4-methylpiperazin-1-yl)quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-(4-methylpiperazin-1-yl)quinazolin-4-one
PubChem CID71037622
Molecular FormulaC13H15BrN4O
Molecular Weight323.19 g/mol
Exact Mass322.04
IUPAC Name6-bromo-3-(4-methylpiperazin-1-yl)quinazolin-4-one
SMILESCN1CCN(n2cnc3ccc(Br)cc3c2=O)CC1
InChIInChI=1S/C13H15BrN4O/c1-16-4-6-17(7-5-16)18-9-15-12-3-2-10(14)8-11(12)13(18)19/h2-3,8-9H,4-7H2,1H3
InChIKeyKFWGULPSKMUZQC-UHFFFAOYSA-N
XLogP1.04
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(4-methylpiperazin-1-yl)quinazolin-4-one?
The IUPAC name of 6-bromo-3-(4-methylpiperazin-1-yl)quinazolin-4-one (CID 71037622) is 6-bromo-3-(4-methylpiperazin-1-yl)quinazolin-4-one.
What is the SMILES notation for 6-bromo-3-(4-methylpiperazin-1-yl)quinazolin-4-one?
The canonical SMILES for 6-bromo-3-(4-methylpiperazin-1-yl)quinazolin-4-one is CN1CCN(n2cnc3ccc(Br)cc3c2=O)CC1.
What is the InChIKey of 6-bromo-3-(4-methylpiperazin-1-yl)quinazolin-4-one?
The InChIKey is KFWGULPSKMUZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4O/c1-16-4-6-17(7-5-16)18-9-15-12-3-2-10(14)8-11(12)13(18)19/h2-3,8-9H,4-7H2,1H3.
What are the key properties of 6-bromo-3-(4-methylpiperazin-1-yl)quinazolin-4-one?
6-bromo-3-(4-methylpiperazin-1-yl)quinazolin-4-one has a molecular weight of 323.19 g/mol, XLogP of 1.04, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(4-methylpiperazin-1-yl)quinazolin-4-one is sourced from PubChem (CID 71037622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).