6-bromo-4-(4-but-3-ynylpiperazin-1-yl)quinazoline

C16H17BrN4 — CID 86946151

IUPAC6-bromo-4-(4-but-3-ynylpiperazin-1-yl)quinazoline
SMILESC#CCCN1CCN(c2ncnc3ccc(Br)cc23)CC1
InChIInChI=1S/C16H17BrN4/c1-2-3-6-20-7-9-21(10-8-20)16-14-11-13(17)4-5-15(14)18-12-19-16/h1,4-5,11-12H,3,6-10H2
InChIKeyZKIONPWQXUDNOU-UHFFFAOYSA-N
MW345.24 g/mol
LogP2.54
Rot. Bonds3

About 6-bromo-4-(4-but-3-ynylpiperazin-1-yl)quinazoline

6-bromo-4-(4-but-3-ynylpiperazin-1-yl)quinazoline (PubChem CID 86946151) has the molecular formula C16H17BrN4 and a molecular weight of 345.24 g/mol. Its IUPAC name is 6-bromo-4-(4-but-3-ynylpiperazin-1-yl)quinazoline.

Molecular Properties

Compound Name6-bromo-4-(4-but-3-ynylpiperazin-1-yl)quinazoline
PubChem CID86946151
Molecular FormulaC16H17BrN4
Molecular Weight345.24 g/mol
Exact Mass344.06
IUPAC Name6-bromo-4-(4-but-3-ynylpiperazin-1-yl)quinazoline
SMILESC#CCCN1CCN(c2ncnc3ccc(Br)cc23)CC1
InChIInChI=1S/C16H17BrN4/c1-2-3-6-20-7-9-21(10-8-20)16-14-11-13(17)4-5-15(14)18-12-19-16/h1,4-5,11-12H,3,6-10H2
InChIKeyZKIONPWQXUDNOU-UHFFFAOYSA-N
XLogP2.54
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-(4-but-3-ynylpiperazin-1-yl)quinazoline?
The IUPAC name of 6-bromo-4-(4-but-3-ynylpiperazin-1-yl)quinazoline (CID 86946151) is 6-bromo-4-(4-but-3-ynylpiperazin-1-yl)quinazoline.
What is the SMILES notation for 6-bromo-4-(4-but-3-ynylpiperazin-1-yl)quinazoline?
The canonical SMILES for 6-bromo-4-(4-but-3-ynylpiperazin-1-yl)quinazoline is C#CCCN1CCN(c2ncnc3ccc(Br)cc23)CC1.
What is the InChIKey of 6-bromo-4-(4-but-3-ynylpiperazin-1-yl)quinazoline?
The InChIKey is ZKIONPWQXUDNOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN4/c1-2-3-6-20-7-9-21(10-8-20)16-14-11-13(17)4-5-15(14)18-12-19-16/h1,4-5,11-12H,3,6-10H2.
What are the key properties of 6-bromo-4-(4-but-3-ynylpiperazin-1-yl)quinazoline?
6-bromo-4-(4-but-3-ynylpiperazin-1-yl)quinazoline has a molecular weight of 345.24 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-(4-but-3-ynylpiperazin-1-yl)quinazoline is sourced from PubChem (CID 86946151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).