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

C27H20ClN3O6 — CID 20900395

IUPAC2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-[1]benzofuro[3,2-d]pyrimidin-1-yl]-N-(5-chloro-2-methylphenyl)acetamide
SMILESCc1ccc(Cl)cc1NC(=O)Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2oc3ccccc3c21
InChIInChI=1S/C27H20ClN3O6/c1-15-6-8-17(28)11-19(15)29-23(32)13-30-24-18-4-2-3-5-20(18)37-25(24)26(33)31(27(30)34)12-16-7-9-21-22(10-16)36-14-35-21/h2-11H,12-14H2,1H3,(H,29,32)
InChIKeyXBQVHGXHOPMMHQ-UHFFFAOYSA-N
MW517.93 g/mol
LogP4.29
Rot. Bonds5

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

2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-[1]benzofuro[3,2-d]pyrimidin-1-yl]-N-(5-chloro-2-methylphenyl)acetamide (PubChem CID 20900395) has the molecular formula C27H20ClN3O6 and a molecular weight of 517.93 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-(5-chloro-2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-[1]benzofuro[3,2-d]pyrimidin-1-yl]-N-(5-chloro-2-methylphenyl)acetamide
PubChem CID20900395
Molecular FormulaC27H20ClN3O6
Molecular Weight517.93 g/mol
Exact Mass517.10
IUPAC Name2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-[1]benzofuro[3,2-d]pyrimidin-1-yl]-N-(5-chloro-2-methylphenyl)acetamide
SMILESCc1ccc(Cl)cc1NC(=O)Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2oc3ccccc3c21
InChIInChI=1S/C27H20ClN3O6/c1-15-6-8-17(28)11-19(15)29-23(32)13-30-24-18-4-2-3-5-20(18)37-25(24)26(33)31(27(30)34)12-16-7-9-21-22(10-16)36-14-35-21/h2-11H,12-14H2,1H3,(H,29,32)
InChIKeyXBQVHGXHOPMMHQ-UHFFFAOYSA-N
XLogP4.29
TPSA104.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.93
LogP ≤ 54.29
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-(5-chloro-2-methylphenyl)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-(4-chlorophenyl)acetamide
CID 20900392
2-(3-benzyl-2,4-dioxo-[1]benzofuro[3,2-d]pyrimidin-1-yl)-N-(2,4-dimethylphenyl)acetamide
CID 18559848
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(4-methylphenyl)-2,4-dioxo-[1]benzofuro[3,2-d]pyrimidin-1-yl]acetamide
CID 18563315
N-(4-chloro-2-fluorophenyl)-2-[2,4-dioxo-3-(2-phenylethyl)-[1]benzofuro[3,2-d]pyrimidin-1-yl]acetamide
CID 53365739
2-[1-[(4-chlorophenyl)methyl]-2,4-dioxo-[1]benzofuro[3,2-d]pyrimidin-3-yl]-N-propylacetamide
CID 50845557
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
2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxoquinazolin-1-yl]-N-(4-bromophenyl)acetamide
CID 22429743
2-[3-[(3-chlorophenyl)methyl]-2,4-dioxoquinazolin-1-yl]-N-(2,5-dimethylphenyl)acetamide
CID 46925353
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)-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 18559906
2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxoquinazolin-1-yl]-N-(2-methoxyethyl)acetamide
CID 22429491

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-(5-chloro-2-methylphenyl)acetamide?
The IUPAC name of 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) is 2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-[1]benzofuro[3,2-d]pyrimidin-1-yl]-N-(5-chloro-2-methylphenyl)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-(5-chloro-2-methylphenyl)acetamide?
The canonical SMILES for 2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-[1]benzofuro[3,2-d]pyrimidin-1-yl]-N-(5-chloro-2-methylphenyl)acetamide is Cc1ccc(Cl)cc1NC(=O)Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2oc3ccccc3c21.
What is the InChIKey of 2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-[1]benzofuro[3,2-d]pyrimidin-1-yl]-N-(5-chloro-2-methylphenyl)acetamide?
The InChIKey is XBQVHGXHOPMMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClN3O6/c1-15-6-8-17(28)11-19(15)29-23(32)13-30-24-18-4-2-3-5-20(18)37-25(24)26(33)31(27(30)34)12-16-7-9-21-22(10-16)36-14-35-21/h2-11H,12-14H2,1H3,(H,29,32).
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-(5-chloro-2-methylphenyl)acetamide?
2-[3-(1,3-benzodioxol-5-ylmethyl)-2,4-dioxo-[1]benzofuro[3,2-d]pyrimidin-1-yl]-N-(5-chloro-2-methylphenyl)acetamide has a molecular weight of 517.93 g/mol, XLogP of 4.29, 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-(5-chloro-2-methylphenyl)acetamide is sourced from PubChem (CID 20900395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).