N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide

C18H18N6O6 — CID 16534981

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
SMILESCn1c(=O)c2c(ncn2CC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)n(C)c1=O
InChIInChI=1S/C18H18N6O6/c1-22-15-14(16(26)23(2)18(22)28)24(9-19-15)8-13(25)21-17(27)20-10-3-4-11-12(7-10)30-6-5-29-11/h3-4,7,9H,5-6,8H2,1-2H3,(H2,20,21,25,27)
InChIKeyCIJYXLFRUKJHJC-UHFFFAOYSA-N
MW414.38 g/mol
LogP-0.45
Rot. Bonds3

About N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide

N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide (PubChem CID 16534981) has the molecular formula C18H18N6O6 and a molecular weight of 414.38 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
PubChem CID16534981
Molecular FormulaC18H18N6O6
Molecular Weight414.38 g/mol
Exact Mass414.13
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
SMILESCn1c(=O)c2c(ncn2CC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)n(C)c1=O
InChIInChI=1S/C18H18N6O6/c1-22-15-14(16(26)23(2)18(22)28)24(9-19-15)8-13(25)21-17(27)20-10-3-4-11-12(7-10)30-6-5-29-11/h3-4,7,9H,5-6,8H2,1-2H3,(H2,20,21,25,27)
InChIKeyCIJYXLFRUKJHJC-UHFFFAOYSA-N
XLogP-0.45
TPSA138.48 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.38
LogP ≤ 5-0.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

7-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 4827861
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 4785365
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 30693957
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3,4-dimethylphenyl)acetamide
CID 775363
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[7-(2-methoxyethyl)-3-(2-methylpropyl)-2,6-dioxopurin-1-yl]acetamide
CID 4846748
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 46817921
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 1150897
7-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione
CID 112796804
4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-N,N-dimethylbenzamide
CID 7856329
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(4-methylphenoxy)phenyl]acetamide
CID 4678780
N-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]-2-phenylacetamide
CID 16567061
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-phenylacetamide;yttrium
CID 88570004

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide (CID 16534981) is N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide is Cn1c(=O)c2c(ncn2CC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)n(C)c1=O.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
The InChIKey is CIJYXLFRUKJHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O6/c1-22-15-14(16(26)23(2)18(22)28)24(9-19-15)8-13(25)21-17(27)20-10-3-4-11-12(7-10)30-6-5-29-11/h3-4,7,9H,5-6,8H2,1-2H3,(H2,20,21,25,27).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide has a molecular weight of 414.38 g/mol, XLogP of -0.45, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide is sourced from PubChem (CID 16534981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).