3-[1-(6-bromoquinazolin-4-yl)piperidin-4-yl]oxybenzonitrile

C20H17BrN4O — CID 22031328

IUPAC3-[1-(6-bromoquinazolin-4-yl)piperidin-4-yl]oxybenzonitrile
SMILESN#Cc1cccc(OC2CCN(c3ncnc4ccc(Br)cc34)CC2)c1
InChIInChI=1S/C20H17BrN4O/c21-15-4-5-19-18(11-15)20(24-13-23-19)25-8-6-16(7-9-25)26-17-3-1-2-14(10-17)12-22/h1-5,10-11,13,16H,6-9H2
InChIKeyMVYXTUAIFNVXRE-UHFFFAOYSA-N
MW409.29 g/mol
LogP4.31
Rot. Bonds3

About 3-[1-(6-bromoquinazolin-4-yl)piperidin-4-yl]oxybenzonitrile

3-[1-(6-bromoquinazolin-4-yl)piperidin-4-yl]oxybenzonitrile (PubChem CID 22031328) has the molecular formula C20H17BrN4O and a molecular weight of 409.29 g/mol. Its IUPAC name is 3-[1-(6-bromoquinazolin-4-yl)piperidin-4-yl]oxybenzonitrile.

Molecular Properties

Compound Name3-[1-(6-bromoquinazolin-4-yl)piperidin-4-yl]oxybenzonitrile
PubChem CID22031328
Molecular FormulaC20H17BrN4O
Molecular Weight409.29 g/mol
Exact Mass408.06
IUPAC Name3-[1-(6-bromoquinazolin-4-yl)piperidin-4-yl]oxybenzonitrile
SMILESN#Cc1cccc(OC2CCN(c3ncnc4ccc(Br)cc34)CC2)c1
InChIInChI=1S/C20H17BrN4O/c21-15-4-5-19-18(11-15)20(24-13-23-19)25-8-6-16(7-9-25)26-17-3-1-2-14(10-17)12-22/h1-5,10-11,13,16H,6-9H2
InChIKeyMVYXTUAIFNVXRE-UHFFFAOYSA-N
XLogP4.31
TPSA62.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.29
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[1-(6-bromoquinazolin-4-yl)piperidin-4-yl]oxybenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[1-(6-bromoquinazolin-4-yl)piperidin-4-yl]oxybenzonitrile?
The IUPAC name of 3-[1-(6-bromoquinazolin-4-yl)piperidin-4-yl]oxybenzonitrile (CID 22031328) is 3-[1-(6-bromoquinazolin-4-yl)piperidin-4-yl]oxybenzonitrile.
What is the SMILES notation for 3-[1-(6-bromoquinazolin-4-yl)piperidin-4-yl]oxybenzonitrile?
The canonical SMILES for 3-[1-(6-bromoquinazolin-4-yl)piperidin-4-yl]oxybenzonitrile is N#Cc1cccc(OC2CCN(c3ncnc4ccc(Br)cc34)CC2)c1.
What is the InChIKey of 3-[1-(6-bromoquinazolin-4-yl)piperidin-4-yl]oxybenzonitrile?
The InChIKey is MVYXTUAIFNVXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN4O/c21-15-4-5-19-18(11-15)20(24-13-23-19)25-8-6-16(7-9-25)26-17-3-1-2-14(10-17)12-22/h1-5,10-11,13,16H,6-9H2.
What are the key properties of 3-[1-(6-bromoquinazolin-4-yl)piperidin-4-yl]oxybenzonitrile?
3-[1-(6-bromoquinazolin-4-yl)piperidin-4-yl]oxybenzonitrile has a molecular weight of 409.29 g/mol, XLogP of 4.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(6-bromoquinazolin-4-yl)piperidin-4-yl]oxybenzonitrile is sourced from PubChem (CID 22031328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).