2-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3H-quinazolin-4-one

C17H14BrN3O2 — CID 137266058

IUPAC2-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3H-quinazolin-4-one
SMILESO=c1[nH]c(NCc2cc(Br)cc3c2OCC3)nc2ccccc12
InChIInChI=1S/C17H14BrN3O2/c18-12-7-10-5-6-23-15(10)11(8-12)9-19-17-20-14-4-2-1-3-13(14)16(22)21-17/h1-4,7-8H,5-6,9H2,(H2,19,20,21,22)
InChIKeyDEMCJGTXBKWWGD-UHFFFAOYSA-N
MW372.22 g/mol
LogP3.23
Rot. Bonds3

About 2-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3H-quinazolin-4-one

2-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3H-quinazolin-4-one (PubChem CID 137266058) has the molecular formula C17H14BrN3O2 and a molecular weight of 372.22 g/mol. Its IUPAC name is 2-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3H-quinazolin-4-one
PubChem CID137266058
Molecular FormulaC17H14BrN3O2
Molecular Weight372.22 g/mol
Exact Mass371.03
IUPAC Name2-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3H-quinazolin-4-one
SMILESO=c1[nH]c(NCc2cc(Br)cc3c2OCC3)nc2ccccc12
InChIInChI=1S/C17H14BrN3O2/c18-12-7-10-5-6-23-15(10)11(8-12)9-19-17-20-14-4-2-1-3-13(14)16(22)21-17/h1-4,7-8H,5-6,9H2,(H2,19,20,21,22)
InChIKeyDEMCJGTXBKWWGD-UHFFFAOYSA-N
XLogP3.23
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.22
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(azepan-1-ylmethyl)phenyl]methylamino]-3H-quinazolin-4-one
CID 137251073
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-pyridin-2-ylacetamide
CID 104702827
2-(2-morpholin-4-ylethylamino)-3H-quinazolin-4-one
CID 136779605
2-(propylamino)-3H-quinazolin-4-one
CID 135439661
2-[(4-hydroxyoxan-4-yl)methylamino]-3H-quinazolin-4-one
CID 137271007
5-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-N-methylpyridine-3,5-diamine
CID 104703615
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-5-nitropyridin-2-amine
CID 104703073
1-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,6-dichlorobenzene-1,4-diamine
CID 106890755
2-[[4-(dimethylamino)phenyl]methylamino]-3H-quinazolin-4-one
CID 137264078
2-bromo-4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]benzonitrile
CID 107276684
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1-prop-2-enylimidazol-2-amine
CID 106580567
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]methanamine
CID 104702175

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3H-quinazolin-4-one?
The IUPAC name of 2-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3H-quinazolin-4-one (CID 137266058) is 2-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3H-quinazolin-4-one?
The canonical SMILES for 2-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3H-quinazolin-4-one is O=c1[nH]c(NCc2cc(Br)cc3c2OCC3)nc2ccccc12.
What is the InChIKey of 2-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3H-quinazolin-4-one?
The InChIKey is DEMCJGTXBKWWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN3O2/c18-12-7-10-5-6-23-15(10)11(8-12)9-19-17-20-14-4-2-1-3-13(14)16(22)21-17/h1-4,7-8H,5-6,9H2,(H2,19,20,21,22).
What are the key properties of 2-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3H-quinazolin-4-one?
2-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3H-quinazolin-4-one has a molecular weight of 372.22 g/mol, XLogP of 3.23, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3H-quinazolin-4-one is sourced from PubChem (CID 137266058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).