2-[5-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]furan-2-yl]benzonitrile

C21H13BrN4O2 — CID 126306676

IUPAC2-[5-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]furan-2-yl]benzonitrile
SMILESCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccccc2C#N)o1
InChIInChI=1S/C21H13BrN4O2/c1-13-25-19-8-6-15(22)10-18(19)21(27)26(13)24-12-16-7-9-20(28-16)17-5-3-2-4-14(17)11-23/h2-10,12H,1H3
InChIKeyZKDGFTZDWRCFIT-UHFFFAOYSA-N
MW433.27 g/mol
LogP4.48
Rot. Bonds3

About 2-[5-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]furan-2-yl]benzonitrile

2-[5-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]furan-2-yl]benzonitrile (PubChem CID 126306676) has the molecular formula C21H13BrN4O2 and a molecular weight of 433.27 g/mol. Its IUPAC name is 2-[5-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]furan-2-yl]benzonitrile.

Molecular Properties

Compound Name2-[5-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]furan-2-yl]benzonitrile
PubChem CID126306676
Molecular FormulaC21H13BrN4O2
Molecular Weight433.27 g/mol
Exact Mass432.02
IUPAC Name2-[5-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]furan-2-yl]benzonitrile
SMILESCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccccc2C#N)o1
InChIInChI=1S/C21H13BrN4O2/c1-13-25-19-8-6-15(22)10-18(19)21(27)26(13)24-12-16-7-9-20(28-16)17-5-3-2-4-14(17)11-23/h2-10,12H,1H3
InChIKeyZKDGFTZDWRCFIT-UHFFFAOYSA-N
XLogP4.48
TPSA84.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.27
LogP ≤ 54.48
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-[5-[[2-(5-bromo-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]benzonitrile
CID 126288014
6-bromo-2-[(2S)-butan-2-yl]-3-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]quinazolin-4-one
CID 126338108
6-bromo-3-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-2-tert-butylquinazolin-4-one
CID 126291154
4-[5-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]furan-2-yl]-3-methylbenzoic acid
CID 126284349
2-[5-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]benzoic acid
CID 126327925
2-[[2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]methyl]benzonitrile
CID 126305916
2-[[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chlorophenoxy]methyl]benzonitrile
CID 126307506
2-[[2-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-6-chlorophenoxy]methyl]benzonitrile
CID 126286667
2-[[4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-ethoxyphenoxy]methyl]benzonitrile
CID 126293577
3-[(Z)-[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-2-methylquinazolin-4-one
CID 9239381
2-[[3-bromo-4-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-methoxyphenoxy]methyl]benzonitrile
CID 126305228
7-chloro-3-[(Z)-[5-(2-fluorophenyl)furan-2-yl]methylideneamino]-2-methylquinazolin-4-one
CID 9155005

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]furan-2-yl]benzonitrile?
The IUPAC name of 2-[5-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]furan-2-yl]benzonitrile (CID 126306676) is 2-[5-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]furan-2-yl]benzonitrile.
What is the SMILES notation for 2-[5-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]furan-2-yl]benzonitrile?
The canonical SMILES for 2-[5-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]furan-2-yl]benzonitrile is Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccccc2C#N)o1.
What is the InChIKey of 2-[5-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]furan-2-yl]benzonitrile?
The InChIKey is ZKDGFTZDWRCFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13BrN4O2/c1-13-25-19-8-6-15(22)10-18(19)21(27)26(13)24-12-16-7-9-20(28-16)17-5-3-2-4-14(17)11-23/h2-10,12H,1H3.
What are the key properties of 2-[5-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]furan-2-yl]benzonitrile?
2-[5-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]furan-2-yl]benzonitrile has a molecular weight of 433.27 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]furan-2-yl]benzonitrile is sourced from PubChem (CID 126306676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).