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

C19H14Br2N4O2 — CID 126294267

IUPAC2-[2-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile
SMILESCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC#N)c(Br)c1
InChIInChI=1S/C19H14Br2N4O2/c1-2-18-24-16-5-4-13(20)10-14(16)19(26)25(18)23-11-12-3-6-17(15(21)9-12)27-8-7-22/h3-6,9-11H,2,8H2,1H3
InChIKeyCVYZKGHHZXOXRU-UHFFFAOYSA-N
MW490.16 g/mol
LogP4.27
Rot. Bonds5

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

2-[2-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile (PubChem CID 126294267) has the molecular formula C19H14Br2N4O2 and a molecular weight of 490.16 g/mol. Its IUPAC name is 2-[2-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile
PubChem CID126294267
Molecular FormulaC19H14Br2N4O2
Molecular Weight490.16 g/mol
Exact Mass487.95
IUPAC Name2-[2-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile
SMILESCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC#N)c(Br)c1
InChIInChI=1S/C19H14Br2N4O2/c1-2-18-24-16-5-4-13(20)10-14(16)19(26)25(18)23-11-12-3-6-17(15(21)9-12)27-8-7-22/h3-6,9-11H,2,8H2,1H3
InChIKeyCVYZKGHHZXOXRU-UHFFFAOYSA-N
XLogP4.27
TPSA80.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.16
LogP ≤ 54.27
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-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile
CID 126297062
6-bromo-3-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-ethylquinazolin-4-one
CID 126307778
6-bromo-2-ethyl-3-[(3-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]quinazolin-4-one
CID 126291094
6-bromo-3-[[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-ethylquinazolin-4-one
CID 126297741
6-bromo-3-[(4-ethoxy-3-iodophenyl)methylideneamino]-2-ethylquinazolin-4-one
CID 126305575
2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxy-6-prop-2-enylphenoxy]acetonitrile
CID 126310277
2-[3-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-ethoxyphenoxy]acetonitrile
CID 126289039
ethyl (2S)-2-[2-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoate
CID 126291934
6-bromo-2-ethyl-3-[(3-iodo-4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one
CID 126289377
6-bromo-3-[(3-bromo-5-chloro-4-prop-2-ynoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one
CID 126291059
2-[4-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-iodophenoxy]acetonitrile
CID 126338882
2-[2,6-dibromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile
CID 126291580

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile?
The IUPAC name of 2-[2-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile (CID 126294267) is 2-[2-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[2-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[2-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile is CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC#N)c(Br)c1.
What is the InChIKey of 2-[2-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile?
The InChIKey is CVYZKGHHZXOXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Br2N4O2/c1-2-18-24-16-5-4-13(20)10-14(16)19(26)25(18)23-11-12-3-6-17(15(21)9-12)27-8-7-22/h3-6,9-11H,2,8H2,1H3.
What are the key properties of 2-[2-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile?
2-[2-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile has a molecular weight of 490.16 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]acetonitrile is sourced from PubChem (CID 126294267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).