8-[2-(6-bromo-1,3-benzodioxol-5-yl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione

C19H19BrN4O4 — CID 3074168

IUPAC8-[2-(6-bromo-1,3-benzodioxol-5-yl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
SMILESCCn1c(=O)c2c(nc(C=Cc3cc4c(cc3Br)OCO4)n2C)n(CC)c1=O
InChIInChI=1S/C19H19BrN4O4/c1-4-23-17-16(18(25)24(5-2)19(23)26)22(3)15(21-17)7-6-11-8-13-14(9-12(11)20)28-10-27-13/h6-9H,4-5,10H2,1-3H3
InChIKeyWPFKQWXMYQDFCI-UHFFFAOYSA-N
MW447.29 g/mol
LogP2.60
Rot. Bonds4

About 8-[2-(6-bromo-1,3-benzodioxol-5-yl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione

8-[2-(6-bromo-1,3-benzodioxol-5-yl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione (PubChem CID 3074168) has the molecular formula C19H19BrN4O4 and a molecular weight of 447.29 g/mol. Its IUPAC name is 8-[2-(6-bromo-1,3-benzodioxol-5-yl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-[2-(6-bromo-1,3-benzodioxol-5-yl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
PubChem CID3074168
Molecular FormulaC19H19BrN4O4
Molecular Weight447.29 g/mol
Exact Mass446.06
IUPAC Name8-[2-(6-bromo-1,3-benzodioxol-5-yl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
SMILESCCn1c(=O)c2c(nc(C=Cc3cc4c(cc3Br)OCO4)n2C)n(CC)c1=O
InChIInChI=1S/C19H19BrN4O4/c1-4-23-17-16(18(25)24(5-2)19(23)26)22(3)15(21-17)7-6-11-8-13-14(9-12(11)20)28-10-27-13/h6-9H,4-5,10H2,1-3H3
InChIKeyWPFKQWXMYQDFCI-UHFFFAOYSA-N
XLogP2.60
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.29
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-[2-(6-bromo-1,3-benzodioxol-5-yl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione?
The IUPAC name of 8-[2-(6-bromo-1,3-benzodioxol-5-yl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione (CID 3074168) is 8-[2-(6-bromo-1,3-benzodioxol-5-yl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione.
What is the SMILES notation for 8-[2-(6-bromo-1,3-benzodioxol-5-yl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione?
The canonical SMILES for 8-[2-(6-bromo-1,3-benzodioxol-5-yl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione is CCn1c(=O)c2c(nc(C=Cc3cc4c(cc3Br)OCO4)n2C)n(CC)c1=O.
What is the InChIKey of 8-[2-(6-bromo-1,3-benzodioxol-5-yl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione?
The InChIKey is WPFKQWXMYQDFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN4O4/c1-4-23-17-16(18(25)24(5-2)19(23)26)22(3)15(21-17)7-6-11-8-13-14(9-12(11)20)28-10-27-13/h6-9H,4-5,10H2,1-3H3.
What are the key properties of 8-[2-(6-bromo-1,3-benzodioxol-5-yl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione?
8-[2-(6-bromo-1,3-benzodioxol-5-yl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione has a molecular weight of 447.29 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(6-bromo-1,3-benzodioxol-5-yl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione is sourced from PubChem (CID 3074168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).