6-[4-bromo-2-(4-oxo-3H-quinazolin-2-yl)phenoxy]hexanenitrile

C20H18BrN3O2 — CID 168552414

IUPAC6-[4-bromo-2-(4-oxo-3H-quinazolin-2-yl)phenoxy]hexanenitrile
SMILESN#CCCCCCOc1ccc(Br)cc1-c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C20H18BrN3O2/c21-14-9-10-18(26-12-6-2-1-5-11-22)16(13-14)19-23-17-8-4-3-7-15(17)20(25)24-19/h3-4,7-10,13H,1-2,5-6,12H2,(H,23,24,25)
InChIKeyZMUBJYUBYRUURQ-UHFFFAOYSA-N
MW412.29 g/mol
LogP4.82
Rot. Bonds7

About 6-[4-bromo-2-(4-oxo-3H-quinazolin-2-yl)phenoxy]hexanenitrile

6-[4-bromo-2-(4-oxo-3H-quinazolin-2-yl)phenoxy]hexanenitrile (PubChem CID 168552414) has the molecular formula C20H18BrN3O2 and a molecular weight of 412.29 g/mol. Its IUPAC name is 6-[4-bromo-2-(4-oxo-3H-quinazolin-2-yl)phenoxy]hexanenitrile.

Molecular Properties

Compound Name6-[4-bromo-2-(4-oxo-3H-quinazolin-2-yl)phenoxy]hexanenitrile
PubChem CID168552414
Molecular FormulaC20H18BrN3O2
Molecular Weight412.29 g/mol
Exact Mass411.06
IUPAC Name6-[4-bromo-2-(4-oxo-3H-quinazolin-2-yl)phenoxy]hexanenitrile
SMILESN#CCCCCCOc1ccc(Br)cc1-c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C20H18BrN3O2/c21-14-9-10-18(26-12-6-2-1-5-11-22)16(13-14)19-23-17-8-4-3-7-15(17)20(25)24-19/h3-4,7-10,13H,1-2,5-6,12H2,(H,23,24,25)
InChIKeyZMUBJYUBYRUURQ-UHFFFAOYSA-N
XLogP4.82
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.29
LogP ≤ 54.82
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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Related Compounds

4-[4-(4-oxo-3H-quinazolin-2-yl)phenoxy]butanenitrile
CID 168552456
2-amino-4-[5-bromo-2-(4-cyanobutoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169394984
2-(2-ethoxy-5-fluorophenyl)-3H-quinazolin-4-one
CID 168551059
2-(4-bromophenyl)-3H-quinazolin-4-one
CID 135421564
2-(3,5-dibromo-2-propoxyphenyl)-3H-quinazolin-4-one
CID 168552568
2-(2-ethoxy-5-nitrophenyl)-3H-quinazolin-4-one
CID 139685445
2-[(E)-2-(5-bromo-2-propoxyphenyl)ethenyl]-3H-quinazolin-4-one
CID 135681127
2-[2-(2,2-difluoroethoxy)phenyl]-3H-quinazolin-4-one
CID 168552669
2-(4-methyl-3-pentoxyphenyl)-3H-quinazolin-4-one
CID 168551335
2-amino-4-[5-bromo-2-(3-cyanopropoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169394959
2-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]-3H-quinazolin-4-one
CID 168551891
ethyl 4-[2-(1H-benzimidazol-2-yl)-4-bromophenoxy]butanoate
CID 168554935

Frequently Asked Questions

What is the IUPAC name of 6-[4-bromo-2-(4-oxo-3H-quinazolin-2-yl)phenoxy]hexanenitrile?
The IUPAC name of 6-[4-bromo-2-(4-oxo-3H-quinazolin-2-yl)phenoxy]hexanenitrile (CID 168552414) is 6-[4-bromo-2-(4-oxo-3H-quinazolin-2-yl)phenoxy]hexanenitrile.
What is the SMILES notation for 6-[4-bromo-2-(4-oxo-3H-quinazolin-2-yl)phenoxy]hexanenitrile?
The canonical SMILES for 6-[4-bromo-2-(4-oxo-3H-quinazolin-2-yl)phenoxy]hexanenitrile is N#CCCCCCOc1ccc(Br)cc1-c1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of 6-[4-bromo-2-(4-oxo-3H-quinazolin-2-yl)phenoxy]hexanenitrile?
The InChIKey is ZMUBJYUBYRUURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN3O2/c21-14-9-10-18(26-12-6-2-1-5-11-22)16(13-14)19-23-17-8-4-3-7-15(17)20(25)24-19/h3-4,7-10,13H,1-2,5-6,12H2,(H,23,24,25).
What are the key properties of 6-[4-bromo-2-(4-oxo-3H-quinazolin-2-yl)phenoxy]hexanenitrile?
6-[4-bromo-2-(4-oxo-3H-quinazolin-2-yl)phenoxy]hexanenitrile has a molecular weight of 412.29 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-bromo-2-(4-oxo-3H-quinazolin-2-yl)phenoxy]hexanenitrile is sourced from PubChem (CID 168552414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).