8-[2-(3-bromo-4-methoxyphenyl)ethenyl]-1,3-diethyl-7H-purine-2,6-dione

C18H19BrN4O3 — CID 3074127

IUPAC8-[2-(3-bromo-4-methoxyphenyl)ethenyl]-1,3-diethyl-7H-purine-2,6-dione
SMILESCCn1c(=O)c2[nH]c(C=Cc3ccc(OC)c(Br)c3)nc2n(CC)c1=O
InChIInChI=1S/C18H19BrN4O3/c1-4-22-16-15(17(24)23(5-2)18(22)25)20-14(21-16)9-7-11-6-8-13(26-3)12(19)10-11/h6-10H,4-5H2,1-3H3,(H,20,21)
InChIKeySBUXPWCFVRLFGI-UHFFFAOYSA-N
MW419.28 g/mol
LogP2.87
Rot. Bonds5

About 8-[2-(3-bromo-4-methoxyphenyl)ethenyl]-1,3-diethyl-7H-purine-2,6-dione

8-[2-(3-bromo-4-methoxyphenyl)ethenyl]-1,3-diethyl-7H-purine-2,6-dione (PubChem CID 3074127) has the molecular formula C18H19BrN4O3 and a molecular weight of 419.28 g/mol. Its IUPAC name is 8-[2-(3-bromo-4-methoxyphenyl)ethenyl]-1,3-diethyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[2-(3-bromo-4-methoxyphenyl)ethenyl]-1,3-diethyl-7H-purine-2,6-dione
PubChem CID3074127
Molecular FormulaC18H19BrN4O3
Molecular Weight419.28 g/mol
Exact Mass418.06
IUPAC Name8-[2-(3-bromo-4-methoxyphenyl)ethenyl]-1,3-diethyl-7H-purine-2,6-dione
SMILESCCn1c(=O)c2[nH]c(C=Cc3ccc(OC)c(Br)c3)nc2n(CC)c1=O
InChIInChI=1S/C18H19BrN4O3/c1-4-22-16-15(17(24)23(5-2)18(22)25)20-14(21-16)9-7-11-6-8-13(26-3)12(19)10-11/h6-10H,4-5H2,1-3H3,(H,20,21)
InChIKeySBUXPWCFVRLFGI-UHFFFAOYSA-N
XLogP2.87
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.28
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[2-(3-bromo-4-methoxyphenyl)ethenyl]-1,3-diethyl-7H-purine-2,6-dione?
The IUPAC name of 8-[2-(3-bromo-4-methoxyphenyl)ethenyl]-1,3-diethyl-7H-purine-2,6-dione (CID 3074127) is 8-[2-(3-bromo-4-methoxyphenyl)ethenyl]-1,3-diethyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-[2-(3-bromo-4-methoxyphenyl)ethenyl]-1,3-diethyl-7H-purine-2,6-dione?
The canonical SMILES for 8-[2-(3-bromo-4-methoxyphenyl)ethenyl]-1,3-diethyl-7H-purine-2,6-dione is CCn1c(=O)c2[nH]c(C=Cc3ccc(OC)c(Br)c3)nc2n(CC)c1=O.
What is the InChIKey of 8-[2-(3-bromo-4-methoxyphenyl)ethenyl]-1,3-diethyl-7H-purine-2,6-dione?
The InChIKey is SBUXPWCFVRLFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN4O3/c1-4-22-16-15(17(24)23(5-2)18(22)25)20-14(21-16)9-7-11-6-8-13(26-3)12(19)10-11/h6-10H,4-5H2,1-3H3,(H,20,21).
What are the key properties of 8-[2-(3-bromo-4-methoxyphenyl)ethenyl]-1,3-diethyl-7H-purine-2,6-dione?
8-[2-(3-bromo-4-methoxyphenyl)ethenyl]-1,3-diethyl-7H-purine-2,6-dione has a molecular weight of 419.28 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(3-bromo-4-methoxyphenyl)ethenyl]-1,3-diethyl-7H-purine-2,6-dione is sourced from PubChem (CID 3074127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).