3-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-6-bromo-2-tert-butylquinazolin-4-one

C26H27BrN4O — CID 126283695

IUPAC3-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-6-bromo-2-tert-butylquinazolin-4-one
SMILESCc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c(C)n1Cc1ccccc1
InChIInChI=1S/C26H27BrN4O/c1-17-13-20(18(2)30(17)16-19-9-7-6-8-10-19)15-28-31-24(32)22-14-21(27)11-12-23(22)29-25(31)26(3,4)5/h6-15H,16H2,1-5H3
InChIKeyAWKJWNFOLASEMT-UHFFFAOYSA-N
MW491.43 g/mol
LogP5.81
Rot. Bonds4

About 3-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-6-bromo-2-tert-butylquinazolin-4-one

3-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-6-bromo-2-tert-butylquinazolin-4-one (PubChem CID 126283695) has the molecular formula C26H27BrN4O and a molecular weight of 491.43 g/mol. Its IUPAC name is 3-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-6-bromo-2-tert-butylquinazolin-4-one.

Molecular Properties

Compound Name3-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-6-bromo-2-tert-butylquinazolin-4-one
PubChem CID126283695
Molecular FormulaC26H27BrN4O
Molecular Weight491.43 g/mol
Exact Mass490.14
IUPAC Name3-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-6-bromo-2-tert-butylquinazolin-4-one
SMILESCc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c(C)n1Cc1ccccc1
InChIInChI=1S/C26H27BrN4O/c1-17-13-20(18(2)30(17)16-19-9-7-6-8-10-19)15-28-31-24(32)22-14-21(27)11-12-23(22)29-25(31)26(3,4)5/h6-15H,16H2,1-5H3
InChIKeyAWKJWNFOLASEMT-UHFFFAOYSA-N
XLogP5.81
TPSA52.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.43
LogP ≤ 55.81
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

6-bromo-2-tert-butyl-3-[[2-methyl-1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one
CID 126291393
6-bromo-3-[[1-[(4-bromophenyl)methyl]indol-3-yl]methylideneamino]-2-tert-butylquinazolin-4-one
CID 126310991
3-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-2-(5-bromo-1-benzofuran-2-yl)quinazolin-4-one
CID 126307982
3-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-2-phenylquinazolin-4-one
CID 5126923
6-bromo-2-tert-butyl-3-[[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126309343
3-[3-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoic acid
CID 126298289
6-bromo-3-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-tert-butylquinazolin-4-one
CID 126295770
6-bromo-2-[(2R)-butan-2-yl]-3-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylideneamino]quinazolin-4-one
CID 126326574
2-[4-[3-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]phenoxy]-N-phenylacetamide
CID 126299936
6-bromo-2-tert-butyl-3-[(4-fluorophenyl)methylideneamino]quinazolin-4-one
CID 126307066
6-bromo-3-[(5-bromo-2-ethoxyphenyl)methylideneamino]-2-tert-butylquinazolin-4-one
CID 126305882
6-bromo-2-tert-butyl-3-[(3-fluorophenyl)methylideneamino]quinazolin-4-one
CID 126280113

Frequently Asked Questions

What is the IUPAC name of 3-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-6-bromo-2-tert-butylquinazolin-4-one?
The IUPAC name of 3-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-6-bromo-2-tert-butylquinazolin-4-one (CID 126283695) is 3-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-6-bromo-2-tert-butylquinazolin-4-one.
What is the SMILES notation for 3-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-6-bromo-2-tert-butylquinazolin-4-one?
The canonical SMILES for 3-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-6-bromo-2-tert-butylquinazolin-4-one is Cc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c(C)n1Cc1ccccc1.
What is the InChIKey of 3-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-6-bromo-2-tert-butylquinazolin-4-one?
The InChIKey is AWKJWNFOLASEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrN4O/c1-17-13-20(18(2)30(17)16-19-9-7-6-8-10-19)15-28-31-24(32)22-14-21(27)11-12-23(22)29-25(31)26(3,4)5/h6-15H,16H2,1-5H3.
What are the key properties of 3-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-6-bromo-2-tert-butylquinazolin-4-one?
3-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-6-bromo-2-tert-butylquinazolin-4-one has a molecular weight of 491.43 g/mol, XLogP of 5.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-6-bromo-2-tert-butylquinazolin-4-one is sourced from PubChem (CID 126283695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).