2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-[1]benzofuro[3,2-d]pyrimidin-1-yl]-N-(4-chlorophenyl)acetamide

C26H18ClN3O6 — CID 20900392

IUPAC2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-[1]benzofuro[3,2-d]pyrimidin-1-yl]-N-(4-chlorophenyl)acetamide
SMILESO=C(Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2oc3ccccc3c21)Nc1ccc(Cl)cc1
InChIInChI=1S/C26H18ClN3O6/c27-16-6-8-17(9-7-16)28-22(31)13-29-23-18-3-1-2-4-19(18)36-24(23)25(32)30(26(29)33)12-15-5-10-20-21(11-15)35-14-34-20/h1-11H,12-14H2,(H,28,31)
InChIKeyJXHUFQKUWWGDLO-UHFFFAOYSA-N
MW503.90 g/mol
LogP3.98
Rot. Bonds5

About 2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-[1]benzofuro[3,2-d]pyrimidin-1-yl]-N-(4-chlorophenyl)acetamide

2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-[1]benzofuro[3,2-d]pyrimidin-1-yl]-N-(4-chlorophenyl)acetamide (PubChem CID 20900392) has the molecular formula C26H18ClN3O6 and a molecular weight of 503.90 g/mol. Its IUPAC name is 2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-[1]benzofuro[3,2-d]pyrimidin-1-yl]-N-(4-chlorophenyl)acetamide.

Molecular Properties

Compound Name2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-[1]benzofuro[3,2-d]pyrimidin-1-yl]-N-(4-chlorophenyl)acetamide
PubChem CID20900392
Molecular FormulaC26H18ClN3O6
Molecular Weight503.90 g/mol
Exact Mass503.09
IUPAC Name2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-[1]benzofuro[3,2-d]pyrimidin-1-yl]-N-(4-chlorophenyl)acetamide
SMILESO=C(Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2oc3ccccc3c21)Nc1ccc(Cl)cc1
InChIInChI=1S/C26H18ClN3O6/c27-16-6-8-17(9-7-16)28-22(31)13-29-23-18-3-1-2-4-19(18)36-24(23)25(32)30(26(29)33)12-15-5-10-20-21(11-15)35-14-34-20/h1-11H,12-14H2,(H,28,31)
InChIKeyJXHUFQKUWWGDLO-UHFFFAOYSA-N
XLogP3.98
TPSA104.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.90
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-[1]benzofuro[3,2-d]pyrimidin-1-yl]-N-(4-chlorophenyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-[1]benzofuro[3,2-d]pyrimidin-1-yl]-N-(5-chloro-2-methylphenyl)acetamide
CID 20900395
2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxoquinazolin-1-yl]-N-(4-bromophenyl)acetamide
CID 22429743
2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-[1]benzofuro[3,2-d]pyrimidin-1-yl]-N-phenylacetamide
CID 20900412
2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-[1]benzofuro[3,2-d]pyrimidin-1-yl]-N-(4-methylphenyl)acetamide
CID 18591039
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(4-methylphenyl)-2,4-dioxo-[1]benzofuro[3,2-d]pyrimidin-1-yl]acetamide
CID 18563315
2-[1-[(4-chlorophenyl)methyl]-2,4-dioxo-[1]benzofuro[3,2-d]pyrimidin-3-yl]-N-propylacetamide
CID 50845557
N-(3-chlorophenyl)-2-[2,4-dioxo-3-(2-phenylethyl)-[1]benzofuro[3,2-d]pyrimidin-1-yl]acetamide
CID 53365733
2-[[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-phenylacetamide
CID 18578976
2-(3-benzyl-2,4-dioxo-[1]benzofuro[3,2-d]pyrimidin-1-yl)-N-(2,4-dimethylphenyl)acetamide
CID 18559848
N-(4-chloro-2-fluorophenyl)-2-[2,4-dioxo-3-(2-phenylethyl)-[1]benzofuro[3,2-d]pyrimidin-1-yl]acetamide
CID 53365739
N-(4-chlorophenyl)-2-[3-[(4-methylphenyl)methyl]-2,4-dioxoquinazolin-1-yl]acetamide
CID 45030617
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[(4-methylphenyl)methyl]-2,4-dioxoquinazolin-1-yl]acetamide
CID 45030627

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-[1]benzofuro[3,2-d]pyrimidin-1-yl]-N-(4-chlorophenyl)acetamide?
The IUPAC name of 2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-[1]benzofuro[3,2-d]pyrimidin-1-yl]-N-(4-chlorophenyl)acetamide (CID 20900392) is 2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-[1]benzofuro[3,2-d]pyrimidin-1-yl]-N-(4-chlorophenyl)acetamide.
What is the SMILES notation for 2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-[1]benzofuro[3,2-d]pyrimidin-1-yl]-N-(4-chlorophenyl)acetamide?
The canonical SMILES for 2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-[1]benzofuro[3,2-d]pyrimidin-1-yl]-N-(4-chlorophenyl)acetamide is O=C(Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2oc3ccccc3c21)Nc1ccc(Cl)cc1.
What is the InChIKey of 2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-[1]benzofuro[3,2-d]pyrimidin-1-yl]-N-(4-chlorophenyl)acetamide?
The InChIKey is JXHUFQKUWWGDLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClN3O6/c27-16-6-8-17(9-7-16)28-22(31)13-29-23-18-3-1-2-4-19(18)36-24(23)25(32)30(26(29)33)12-15-5-10-20-21(11-15)35-14-34-20/h1-11H,12-14H2,(H,28,31).
What are the key properties of 2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-[1]benzofuro[3,2-d]pyrimidin-1-yl]-N-(4-chlorophenyl)acetamide?
2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-[1]benzofuro[3,2-d]pyrimidin-1-yl]-N-(4-chlorophenyl)acetamide has a molecular weight of 503.90 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-[1]benzofuro[3,2-d]pyrimidin-1-yl]-N-(4-chlorophenyl)acetamide is sourced from PubChem (CID 20900392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).