6-bromo-3-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-2-propan-2-ylquinazolin-4-one

C22H17BrClN3O2 — CID 126297013

IUPAC6-bromo-3-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-2-propan-2-ylquinazolin-4-one
SMILESCC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C22H17BrClN3O2/c1-13(2)21-26-19-9-5-15(23)11-18(19)22(28)27(21)25-12-17-8-10-20(29-17)14-3-6-16(24)7-4-14/h3-13H,1-2H3
InChIKeyNMEGRGUAWGUPAV-UHFFFAOYSA-N
MW470.75 g/mol
LogP6.08
Rot. Bonds4

About 6-bromo-3-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-2-propan-2-ylquinazolin-4-one

6-bromo-3-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-2-propan-2-ylquinazolin-4-one (PubChem CID 126297013) has the molecular formula C22H17BrClN3O2 and a molecular weight of 470.75 g/mol. Its IUPAC name is 6-bromo-3-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-2-propan-2-ylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-2-propan-2-ylquinazolin-4-one
PubChem CID126297013
Molecular FormulaC22H17BrClN3O2
Molecular Weight470.75 g/mol
Exact Mass469.02
IUPAC Name6-bromo-3-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-2-propan-2-ylquinazolin-4-one
SMILESCC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C22H17BrClN3O2/c1-13(2)21-26-19-9-5-15(23)11-18(19)22(28)27(21)25-12-17-8-10-20(29-17)14-3-6-16(24)7-4-14/h3-13H,1-2H3
InChIKeyNMEGRGUAWGUPAV-UHFFFAOYSA-N
XLogP6.08
TPSA60.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.75
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[5-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]furan-2-yl]phenyl]sulfonylacetamide
CID 126299747
6-bromo-2-[(2S)-butan-2-yl]-3-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]quinazolin-4-one
CID 126322672
4-[5-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]-2-chlorobenzoic acid
CID 126327590
6-bromo-3-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-2-ethylquinazolin-4-one
CID 126282492
6-bromo-3-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylideneamino]-2-ethylquinazolin-4-one
CID 126307042
6-bromo-3-[(5-chlorothiophen-2-yl)methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126299661
6-bromo-3-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]-2-ethylquinazolin-4-one
CID 126284398
6-bromo-3-[[4-(dimethylamino)phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126291690
6-bromo-3-[[5-chloro-2-(2,2-dimethylpropoxy)phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126307818
6-bromo-3-[[5-(2-bromo-4-fluorophenyl)furan-2-yl]methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
CID 126337813
6-bromo-2-propan-2-yl-3-[(4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one
CID 126288246
6-bromo-3-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126297585

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-2-propan-2-ylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-2-propan-2-ylquinazolin-4-one (CID 126297013) is 6-bromo-3-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-2-propan-2-ylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-2-propan-2-ylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-2-propan-2-ylquinazolin-4-one is CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccc(Cl)cc2)o1.
What is the InChIKey of 6-bromo-3-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-2-propan-2-ylquinazolin-4-one?
The InChIKey is NMEGRGUAWGUPAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrClN3O2/c1-13(2)21-26-19-9-5-15(23)11-18(19)22(28)27(21)25-12-17-8-10-20(29-17)14-3-6-16(24)7-4-14/h3-13H,1-2H3.
What are the key properties of 6-bromo-3-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-2-propan-2-ylquinazolin-4-one?
6-bromo-3-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-2-propan-2-ylquinazolin-4-one has a molecular weight of 470.75 g/mol, XLogP of 6.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-2-propan-2-ylquinazolin-4-one is sourced from PubChem (CID 126297013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).