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

C18H13BrN4O2 — CID 126288296

IUPAC2-[3-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile
SMILESCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCC#N)c1
InChIInChI=1S/C18H13BrN4O2/c1-12-22-17-6-5-14(19)10-16(17)18(24)23(12)21-11-13-3-2-4-15(9-13)25-8-7-20/h2-6,9-11H,8H2,1H3
InChIKeyGEKKSHSBZHAJSX-UHFFFAOYSA-N
MW397.23 g/mol
LogP3.25
Rot. Bonds4

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

2-[3-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile (PubChem CID 126288296) has the molecular formula C18H13BrN4O2 and a molecular weight of 397.23 g/mol. Its IUPAC name is 2-[3-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[3-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile
PubChem CID126288296
Molecular FormulaC18H13BrN4O2
Molecular Weight397.23 g/mol
Exact Mass396.02
IUPAC Name2-[3-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile
SMILESCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCC#N)c1
InChIInChI=1S/C18H13BrN4O2/c1-12-22-17-6-5-14(19)10-16(17)18(24)23(12)21-11-13-3-2-4-15(9-13)25-8-7-20/h2-6,9-11H,8H2,1H3
InChIKeyGEKKSHSBZHAJSX-UHFFFAOYSA-N
XLogP3.25
TPSA80.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.23
LogP ≤ 53.25
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

2-[2,6-dibromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile
CID 126291580
2-[2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetonitrile
CID 126294402
6-bromo-2-methyl-3-[[3-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126297710
6-bromo-3-[(3-fluorophenyl)methylideneamino]-2-methylquinazolin-4-one
CID 126305274
6-bromo-3-[(3-ethoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one
CID 126287570
2-[3-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(3-fluorophenyl)acetamide
CID 126287421
6-bromo-2-tert-butyl-3-[[3-(2,2-dimethylpropoxy)phenyl]methylideneamino]quinazolin-4-one
CID 126281519
6-bromo-3-[(2,4-diethoxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 126300391
6-bromo-3-[(3,5-dibromo-4-ethoxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 126288143
2-[2-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile
CID 126294267
6-bromo-3-[[3-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126332562
ethyl 2-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenoxy]acetate
CID 126286854

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile?
The IUPAC name of 2-[3-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile (CID 126288296) is 2-[3-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[3-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[3-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile is Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCC#N)c1.
What is the InChIKey of 2-[3-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile?
The InChIKey is GEKKSHSBZHAJSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrN4O2/c1-12-22-17-6-5-14(19)10-16(17)18(24)23(12)21-11-13-3-2-4-15(9-13)25-8-7-20/h2-6,9-11H,8H2,1H3.
What are the key properties of 2-[3-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile?
2-[3-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile has a molecular weight of 397.23 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile is sourced from PubChem (CID 126288296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).