2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-9-yl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide

C19H20BrN5O5 — CID 46810503

IUPAC2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-9-yl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
SMILESCC(NC(=O)Cn1c(Br)nc2c(=O)n(C)c(=O)n(C)c21)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H20BrN5O5/c1-10(11-4-5-12-13(8-11)30-7-6-29-12)21-14(26)9-25-16-15(22-18(25)20)17(27)24(3)19(28)23(16)2/h4-5,8,10H,6-7,9H2,1-3H3,(H,21,26)
InChIKeyCZWCNKFLYPKVQN-UHFFFAOYSA-N
MW478.30 g/mol
LogP0.84
Rot. Bonds4

About 2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-9-yl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide

2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-9-yl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide (PubChem CID 46810503) has the molecular formula C19H20BrN5O5 and a molecular weight of 478.30 g/mol. Its IUPAC name is 2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-9-yl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-9-yl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
PubChem CID46810503
Molecular FormulaC19H20BrN5O5
Molecular Weight478.30 g/mol
Exact Mass477.06
IUPAC Name2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-9-yl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
SMILESCC(NC(=O)Cn1c(Br)nc2c(=O)n(C)c(=O)n(C)c21)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H20BrN5O5/c1-10(11-4-5-12-13(8-11)30-7-6-29-12)21-14(26)9-25-16-15(22-18(25)20)17(27)24(3)19(28)23(16)2/h4-5,8,10H,6-7,9H2,1-3H3,(H,21,26)
InChIKeyCZWCNKFLYPKVQN-UHFFFAOYSA-N
XLogP0.84
TPSA109.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.30
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-9-yl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]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-(8-bromo-1,3-dimethyl-2,6-dioxopurin-9-yl)-N-(1-methoxypropan-2-yl)acetamide
CID 51190516
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3,5-dimethylpyrazol-1-yl)acetamide
CID 94016885
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-[2-(trifluoromethyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl]acetamide
CID 95062313
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide
CID 29433713
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl)acetamide
CID 95060738
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(2-methyl-4-oxoquinazolin-3-yl)acetamide
CID 51196146
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3,3-dimethylbutanamide
CID 47111685
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[(4,6-dimethylpyrimidin-2-yl)amino]propanamide
CID 92614769
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-oxo-1,3-thiazolidin-3-yl)acetamide
CID 51983168
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(2S)-2,4-dimethylpiperazin-1-yl]acetamide
CID 97094331
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(ethylamino)butanamide
CID 62838470
2-tert-butylsulfanyl-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
CID 78792513

Frequently Asked Questions

What is the IUPAC name of 2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-9-yl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide?
The IUPAC name of 2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-9-yl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide (CID 46810503) is 2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-9-yl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide.
What is the SMILES notation for 2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-9-yl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide?
The canonical SMILES for 2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-9-yl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide is CC(NC(=O)Cn1c(Br)nc2c(=O)n(C)c(=O)n(C)c21)c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-9-yl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide?
The InChIKey is CZWCNKFLYPKVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN5O5/c1-10(11-4-5-12-13(8-11)30-7-6-29-12)21-14(26)9-25-16-15(22-18(25)20)17(27)24(3)19(28)23(16)2/h4-5,8,10H,6-7,9H2,1-3H3,(H,21,26).
What are the key properties of 2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-9-yl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide?
2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-9-yl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide has a molecular weight of 478.30 g/mol, XLogP of 0.84, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-bromo-1,3-dimethyl-2,6-dioxopurin-9-yl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide is sourced from PubChem (CID 46810503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).