2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxoquinazolin-1-yl]-N-(4-bromophenyl)acetamide

C24H18BrN3O5 — CID 22429743

IUPAC2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxoquinazolin-1-yl]-N-(4-bromophenyl)acetamide
SMILESO=C(Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ccccc21)Nc1ccc(Br)cc1
InChIInChI=1S/C24H18BrN3O5/c25-16-6-8-17(9-7-16)26-22(29)13-27-19-4-2-1-3-18(19)23(30)28(24(27)31)12-15-5-10-20-21(11-15)33-14-32-20/h1-11H,12-14H2,(H,26,29)
InChIKeyABHGNJAIBDLNQC-UHFFFAOYSA-N
MW508.33 g/mol
LogP3.34
Rot. Bonds5

About 2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxoquinazolin-1-yl]-N-(4-bromophenyl)acetamide

2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxoquinazolin-1-yl]-N-(4-bromophenyl)acetamide (PubChem CID 22429743) has the molecular formula C24H18BrN3O5 and a molecular weight of 508.33 g/mol. Its IUPAC name is 2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxoquinazolin-1-yl]-N-(4-bromophenyl)acetamide.

Molecular Properties

Compound Name2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxoquinazolin-1-yl]-N-(4-bromophenyl)acetamide
PubChem CID22429743
Molecular FormulaC24H18BrN3O5
Molecular Weight508.33 g/mol
Exact Mass507.04
IUPAC Name2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxoquinazolin-1-yl]-N-(4-bromophenyl)acetamide
SMILESO=C(Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ccccc21)Nc1ccc(Br)cc1
InChIInChI=1S/C24H18BrN3O5/c25-16-6-8-17(9-7-16)26-22(29)13-27-19-4-2-1-3-18(19)23(30)28(24(27)31)12-15-5-10-20-21(11-15)33-14-32-20/h1-11H,12-14H2,(H,26,29)
InChIKeyABHGNJAIBDLNQC-UHFFFAOYSA-N
XLogP3.34
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.33
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[(4-methylphenyl)methyl]-2,4-dioxoquinazolin-1-yl]acetamide
CID 45030627
2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-[1]benzofuro[3,2-d]pyrimidin-1-yl]-N-(4-chlorophenyl)acetamide
CID 20900392
2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxoquinazolin-1-yl]-N-(2-methoxyethyl)acetamide
CID 22429491
2-[4-[1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-methylacetamide
CID 50763301
3-(1,3-benzodioxol-5-ylmethyl)-1-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]quinazoline-2,4-dione
CID 22429531
N-(1,3-benzodioxol-5-ylmethyl)-4-[1-[2-(3-chloroanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]butanamide
CID 15989369
N-(4-chlorophenyl)-2-[3-[(4-methylphenyl)methyl]-2,4-dioxoquinazolin-1-yl]acetamide
CID 45030617
N-(1,3-benzodioxol-5-ylmethyl)-4-[1-[2-(3-methoxyanilino)-2-oxoethyl]-2,4-dioxoquinazolin-3-yl]butanamide
CID 15989362
3-[1-(2-amino-2-oxoethyl)-2,4-dioxoquinazolin-3-yl]-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 15994279
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(3-methoxypropyl)-2,4-dioxoquinazolin-1-yl]acetamide
CID 51046822
2-[3-(1,3-benzodioxol-5-ylmethyl)-7-(2-cyclohexylacetyl)-2,4-dioxoquinazolin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 159528121
2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 18559906

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxoquinazolin-1-yl]-N-(4-bromophenyl)acetamide?
The IUPAC name of 2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxoquinazolin-1-yl]-N-(4-bromophenyl)acetamide (CID 22429743) is 2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxoquinazolin-1-yl]-N-(4-bromophenyl)acetamide.
What is the SMILES notation for 2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxoquinazolin-1-yl]-N-(4-bromophenyl)acetamide?
The canonical SMILES for 2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxoquinazolin-1-yl]-N-(4-bromophenyl)acetamide is O=C(Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ccccc21)Nc1ccc(Br)cc1.
What is the InChIKey of 2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxoquinazolin-1-yl]-N-(4-bromophenyl)acetamide?
The InChIKey is ABHGNJAIBDLNQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrN3O5/c25-16-6-8-17(9-7-16)26-22(29)13-27-19-4-2-1-3-18(19)23(30)28(24(27)31)12-15-5-10-20-21(11-15)33-14-32-20/h1-11H,12-14H2,(H,26,29).
What are the key properties of 2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxoquinazolin-1-yl]-N-(4-bromophenyl)acetamide?
2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxoquinazolin-1-yl]-N-(4-bromophenyl)acetamide has a molecular weight of 508.33 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxoquinazolin-1-yl]-N-(4-bromophenyl)acetamide is sourced from PubChem (CID 22429743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).