2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile

C19H15BrN4O2 — CID 126297062

IUPAC2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile
SMILESCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCC#N
InChIInChI=1S/C19H15BrN4O2/c1-2-18-23-16-8-7-14(20)11-15(16)19(25)24(18)22-12-13-5-3-4-6-17(13)26-10-9-21/h3-8,11-12H,2,10H2,1H3
InChIKeyNWKKSFJDXMEMHA-UHFFFAOYSA-N
MW411.26 g/mol
LogP3.51
Rot. Bonds5

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

2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile (PubChem CID 126297062) has the molecular formula C19H15BrN4O2 and a molecular weight of 411.26 g/mol. Its IUPAC name is 2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile
PubChem CID126297062
Molecular FormulaC19H15BrN4O2
Molecular Weight411.26 g/mol
Exact Mass410.04
IUPAC Name2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile
SMILESCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCC#N
InChIInChI=1S/C19H15BrN4O2/c1-2-18-23-16-8-7-14(20)11-15(16)19(25)24(18)22-12-13-5-3-4-6-17(13)26-10-9-21/h3-8,11-12H,2,10H2,1H3
InChIKeyNWKKSFJDXMEMHA-UHFFFAOYSA-N
XLogP3.51
TPSA80.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.26
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-2-ethyl-3-[(2-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one
CID 126309106
6-bromo-2-ethyl-3-[(2-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one
CID 126306350
2-[2-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile
CID 126294267
2-[3-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]acetonitrile
CID 126289039
2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]acetonitrile
CID 126310277
2-[4-bromo-2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile
CID 126282627
2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(2-fluorophenyl)acetamide
CID 126311373
6-bromo-2-butyl-3-[[2-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one
CID 126334010
2-[2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetonitrile
CID 126294402
6-bromo-2-ethyl-3-[(3-methoxy-2-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one
CID 126287558
6-bromo-2-ethyl-3-[(2-phenylsulfanylphenyl)methylideneamino]quinazolin-4-one
CID 126294577
6-bromo-2-ethyl-3-[(2-phenylmethoxynaphthalen-1-yl)methylideneamino]quinazolin-4-one
CID 126292473

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile?
The IUPAC name of 2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile (CID 126297062) is 2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile is CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCC#N.
What is the InChIKey of 2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile?
The InChIKey is NWKKSFJDXMEMHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN4O2/c1-2-18-23-16-8-7-14(20)11-15(16)19(25)24(18)22-12-13-5-3-4-6-17(13)26-10-9-21/h3-8,11-12H,2,10H2,1H3.
What are the key properties of 2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile?
2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile has a molecular weight of 411.26 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile is sourced from PubChem (CID 126297062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).