6-bromo-2-[(2S)-butan-2-yl]-3-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]quinazolin-4-one

C24H21BrClN3O2 — CID 126322672

IUPAC6-bromo-2-[(2S)-butan-2-yl]-3-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]quinazolin-4-one
SMILESCC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccc(C)c(Cl)c2)o1
InChIInChI=1S/C24H21BrClN3O2/c1-4-14(2)23-28-21-9-7-17(25)12-19(21)24(30)29(23)27-13-18-8-10-22(31-18)16-6-5-15(3)20(26)11-16/h5-14H,4H2,1-3H3/t14-/m0/s1
InChIKeyYSKJSTYXOUYSMF-AWEZNQCLSA-N
MW498.81 g/mol
LogP6.78
Rot. Bonds5

About 6-bromo-2-[(2S)-butan-2-yl]-3-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]quinazolin-4-one

6-bromo-2-[(2S)-butan-2-yl]-3-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]quinazolin-4-one (PubChem CID 126322672) has the molecular formula C24H21BrClN3O2 and a molecular weight of 498.81 g/mol. Its IUPAC name is 6-bromo-2-[(2S)-butan-2-yl]-3-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-[(2S)-butan-2-yl]-3-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]quinazolin-4-one
PubChem CID126322672
Molecular FormulaC24H21BrClN3O2
Molecular Weight498.81 g/mol
Exact Mass497.05
IUPAC Name6-bromo-2-[(2S)-butan-2-yl]-3-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]quinazolin-4-one
SMILESCC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccc(C)c(Cl)c2)o1
InChIInChI=1S/C24H21BrClN3O2/c1-4-14(2)23-28-21-9-7-17(25)12-19(21)24(30)29(23)27-13-18-8-10-22(31-18)16-6-5-15(3)20(26)11-16/h5-14H,4H2,1-3H3/t14-/m0/s1
InChIKeyYSKJSTYXOUYSMF-AWEZNQCLSA-N
XLogP6.78
TPSA60.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.81
LogP ≤ 56.78
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

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-chloro-4-methylphenyl)furan-2-yl]methylideneamino]-2-ethylquinazolin-4-one
CID 126284398
6-bromo-3-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-2-ethylquinazolin-4-one
CID 126282492
6-bromo-3-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126297013
2-[5-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]furan-2-yl]benzoic acid
CID 126327925
6-bromo-3-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylideneamino]-2-ethylquinazolin-4-one
CID 126307042
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-[(2S)-butan-2-yl]-3-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]quinazolin-4-one
CID 126338108
6-bromo-3-[(4-bromophenyl)methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one
CID 126318011
5-[5-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]furan-2-yl]-2-chlorobenzoic acid
CID 126318251
6-bromo-2-[(2S)-butan-2-yl]-3-[(3-chlorophenyl)methylideneamino]quinazolin-4-one
CID 126323471
6-bromo-3-[(5-bromo-1H-indol-3-yl)methylideneamino]-2-[(2S)-butan-2-yl]quinazolin-4-one
CID 137160403

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[(2S)-butan-2-yl]-3-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]quinazolin-4-one?
The IUPAC name of 6-bromo-2-[(2S)-butan-2-yl]-3-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]quinazolin-4-one (CID 126322672) is 6-bromo-2-[(2S)-butan-2-yl]-3-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]quinazolin-4-one.
What is the SMILES notation for 6-bromo-2-[(2S)-butan-2-yl]-3-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]quinazolin-4-one?
The canonical SMILES for 6-bromo-2-[(2S)-butan-2-yl]-3-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]quinazolin-4-one is CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccc(C)c(Cl)c2)o1.
What is the InChIKey of 6-bromo-2-[(2S)-butan-2-yl]-3-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]quinazolin-4-one?
The InChIKey is YSKJSTYXOUYSMF-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H21BrClN3O2/c1-4-14(2)23-28-21-9-7-17(25)12-19(21)24(30)29(23)27-13-18-8-10-22(31-18)16-6-5-15(3)20(26)11-16/h5-14H,4H2,1-3H3/t14-/m0/s1.
What are the key properties of 6-bromo-2-[(2S)-butan-2-yl]-3-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]quinazolin-4-one?
6-bromo-2-[(2S)-butan-2-yl]-3-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]quinazolin-4-one has a molecular weight of 498.81 g/mol, XLogP of 6.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[(2S)-butan-2-yl]-3-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126322672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).