2-(5-bromo-1-benzofuran-2-yl)-3-[(1-methylpyrrol-2-yl)methylideneamino]quinazolin-4-one

C22H15BrN4O2 — CID 126304899

IUPAC2-(5-bromo-1-benzofuran-2-yl)-3-[(1-methylpyrrol-2-yl)methylideneamino]quinazolin-4-one
SMILESCn1cccc1C=Nn1c(-c2cc3cc(Br)ccc3o2)nc2ccccc2c1=O
InChIInChI=1S/C22H15BrN4O2/c1-26-10-4-5-16(26)13-24-27-21(25-18-7-3-2-6-17(18)22(27)28)20-12-14-11-15(23)8-9-19(14)29-20/h2-13H,1H3
InChIKeyOCOSDVPBFYRZRD-UHFFFAOYSA-N
MW447.29 g/mol
LogP4.79
Rot. Bonds3

About 2-(5-bromo-1-benzofuran-2-yl)-3-[(1-methylpyrrol-2-yl)methylideneamino]quinazolin-4-one

2-(5-bromo-1-benzofuran-2-yl)-3-[(1-methylpyrrol-2-yl)methylideneamino]quinazolin-4-one (PubChem CID 126304899) has the molecular formula C22H15BrN4O2 and a molecular weight of 447.29 g/mol. Its IUPAC name is 2-(5-bromo-1-benzofuran-2-yl)-3-[(1-methylpyrrol-2-yl)methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name2-(5-bromo-1-benzofuran-2-yl)-3-[(1-methylpyrrol-2-yl)methylideneamino]quinazolin-4-one
PubChem CID126304899
Molecular FormulaC22H15BrN4O2
Molecular Weight447.29 g/mol
Exact Mass446.04
IUPAC Name2-(5-bromo-1-benzofuran-2-yl)-3-[(1-methylpyrrol-2-yl)methylideneamino]quinazolin-4-one
SMILESCn1cccc1C=Nn1c(-c2cc3cc(Br)ccc3o2)nc2ccccc2c1=O
InChIInChI=1S/C22H15BrN4O2/c1-26-10-4-5-16(26)13-24-27-21(25-18-7-3-2-6-17(18)22(27)28)20-12-14-11-15(23)8-9-19(14)29-20/h2-13H,1H3
InChIKeyOCOSDVPBFYRZRD-UHFFFAOYSA-N
XLogP4.79
TPSA65.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.29
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pyrrol(64)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(5-bromo-1-benzofuran-2-yl)-3-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylideneamino]quinazolin-4-one
CID 126314436
2-(5-bromo-1-benzofuran-2-yl)-3-[(1-methylindol-3-yl)methylideneamino]quinazolin-4-one
CID 126292636
2-(5-bromo-1-benzofuran-2-yl)-3-[(4,5-dibromofuran-2-yl)methylideneamino]quinazolin-4-one
CID 126284159
2-(5-bromo-1-benzofuran-2-yl)-3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]quinazolin-4-one
CID 126297614
2-(5-bromo-1-benzofuran-2-yl)-3-[[3-(trifluoromethyl)phenyl]methylideneamino]quinazolin-4-one
CID 126309783
2-(5-bromo-1-benzofuran-2-yl)-3-[(3-bromo-4-hydroxyphenyl)methylideneamino]quinazolin-4-one
CID 137036382
2-(5-bromo-1-benzofuran-2-yl)-3-[(4-ethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126310006
2-(5-bromo-1-benzofuran-2-yl)-3-[(4-propan-2-yloxyphenyl)methylideneamino]quinazolin-4-one
CID 126294107
2-(5-bromo-1-benzofuran-2-yl)-3-[(4-morpholin-4-ylphenyl)methylideneamino]quinazolin-4-one
CID 126311701
2-(5-bromo-1-benzofuran-2-yl)-3-[(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]quinazolin-4-one
CID 126285374
2-(5-bromo-1-benzofuran-2-yl)-3-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]quinazolin-4-one
CID 126314131
2-(5-bromo-1-benzofuran-2-yl)-3-[(3-iodo-4-methoxyphenyl)methylideneamino]quinazolin-4-one
CID 126292189

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-1-benzofuran-2-yl)-3-[(1-methylpyrrol-2-yl)methylideneamino]quinazolin-4-one?
The IUPAC name of 2-(5-bromo-1-benzofuran-2-yl)-3-[(1-methylpyrrol-2-yl)methylideneamino]quinazolin-4-one (CID 126304899) is 2-(5-bromo-1-benzofuran-2-yl)-3-[(1-methylpyrrol-2-yl)methylideneamino]quinazolin-4-one.
What is the SMILES notation for 2-(5-bromo-1-benzofuran-2-yl)-3-[(1-methylpyrrol-2-yl)methylideneamino]quinazolin-4-one?
The canonical SMILES for 2-(5-bromo-1-benzofuran-2-yl)-3-[(1-methylpyrrol-2-yl)methylideneamino]quinazolin-4-one is Cn1cccc1C=Nn1c(-c2cc3cc(Br)ccc3o2)nc2ccccc2c1=O.
What is the InChIKey of 2-(5-bromo-1-benzofuran-2-yl)-3-[(1-methylpyrrol-2-yl)methylideneamino]quinazolin-4-one?
The InChIKey is OCOSDVPBFYRZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrN4O2/c1-26-10-4-5-16(26)13-24-27-21(25-18-7-3-2-6-17(18)22(27)28)20-12-14-11-15(23)8-9-19(14)29-20/h2-13H,1H3.
What are the key properties of 2-(5-bromo-1-benzofuran-2-yl)-3-[(1-methylpyrrol-2-yl)methylideneamino]quinazolin-4-one?
2-(5-bromo-1-benzofuran-2-yl)-3-[(1-methylpyrrol-2-yl)methylideneamino]quinazolin-4-one has a molecular weight of 447.29 g/mol, XLogP of 4.79, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-1-benzofuran-2-yl)-3-[(1-methylpyrrol-2-yl)methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126304899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).