2-[2,6-dibromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile

C18H11Br3N4O2 — CID 126291580

IUPAC2-[2,6-dibromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile
SMILESCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCC#N)c(Br)c1
InChIInChI=1S/C18H11Br3N4O2/c1-10-24-16-3-2-12(19)8-13(16)18(26)25(10)23-9-11-6-14(20)17(15(21)7-11)27-5-4-22/h2-3,6-9H,5H2,1H3
InChIKeyNQBSFWXTUKFJCX-UHFFFAOYSA-N
MW555.02 g/mol
LogP4.78
Rot. Bonds4

About 2-[2,6-dibromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile

2-[2,6-dibromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile (PubChem CID 126291580) has the molecular formula C18H11Br3N4O2 and a molecular weight of 555.02 g/mol. Its IUPAC name is 2-[2,6-dibromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2,6-dibromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile
PubChem CID126291580
Molecular FormulaC18H11Br3N4O2
Molecular Weight555.02 g/mol
Exact Mass551.84
IUPAC Name2-[2,6-dibromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile
SMILESCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCC#N)c(Br)c1
InChIInChI=1S/C18H11Br3N4O2/c1-10-24-16-3-2-12(19)8-13(16)18(26)25(10)23-9-11-6-14(20)17(15(21)7-11)27-5-4-22/h2-3,6-9H,5H2,1H3
InChIKeyNQBSFWXTUKFJCX-UHFFFAOYSA-N
XLogP4.78
TPSA80.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.02
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[2,6-dibromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile with MolForge

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Related Compounds

6-bromo-3-[(3,5-dibromo-4-ethoxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 126288143
2-[3-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile
CID 126288296
2-[2-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-6-chlorophenoxy]acetonitrile
CID 126303739
2-[2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetonitrile
CID 126294402
6-bromo-3-[[3-bromo-4-(2,2-dimethylpropoxy)-5-methoxyphenyl]methylideneamino]-2-methylquinazolin-4-one
CID 126287380
2-[2-bromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-ethoxyphenoxy]acetonitrile
CID 126291753
2-[[2-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-chlorophenoxy]methyl]benzonitrile
CID 126286667
(2S)-2-[2,6-dibromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 126289490
2-[2-bromo-4-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetonitrile
CID 126286689
ethyl 2-[2-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-chlorophenoxy]acetate
CID 126302166
6-bromo-3-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 137089995
(2S)-2-[2-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-chlorophenoxy]propanoic acid
CID 126295858

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dibromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile?
The IUPAC name of 2-[2,6-dibromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile (CID 126291580) is 2-[2,6-dibromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[2,6-dibromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[2,6-dibromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile is Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCC#N)c(Br)c1.
What is the InChIKey of 2-[2,6-dibromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile?
The InChIKey is NQBSFWXTUKFJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11Br3N4O2/c1-10-24-16-3-2-12(19)8-13(16)18(26)25(10)23-9-11-6-14(20)17(15(21)7-11)27-5-4-22/h2-3,6-9H,5H2,1H3.
What are the key properties of 2-[2,6-dibromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile?
2-[2,6-dibromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile has a molecular weight of 555.02 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dibromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile is sourced from PubChem (CID 126291580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).