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

C19H21BrN4O3 — CID 3074128

IUPAC8-[2-(3-bromo-4-methoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
SMILESCCn1c(=O)c2c(nc(C=Cc3ccc(OC)c(Br)c3)n2C)n(CC)c1=O
InChIInChI=1S/C19H21BrN4O3/c1-5-23-17-16(18(25)24(6-2)19(23)26)22(3)15(21-17)10-8-12-7-9-14(27-4)13(20)11-12/h7-11H,5-6H2,1-4H3
InChIKeyISPISQYWOXVRKJ-UHFFFAOYSA-N
MW433.31 g/mol
LogP2.88
Rot. Bonds5

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

8-[2-(3-bromo-4-methoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione (PubChem CID 3074128) has the molecular formula C19H21BrN4O3 and a molecular weight of 433.31 g/mol. Its IUPAC name is 8-[2-(3-bromo-4-methoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-[2-(3-bromo-4-methoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
PubChem CID3074128
Molecular FormulaC19H21BrN4O3
Molecular Weight433.31 g/mol
Exact Mass432.08
IUPAC Name8-[2-(3-bromo-4-methoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
SMILESCCn1c(=O)c2c(nc(C=Cc3ccc(OC)c(Br)c3)n2C)n(CC)c1=O
InChIInChI=1S/C19H21BrN4O3/c1-5-23-17-16(18(25)24(6-2)19(23)26)22(3)15(21-17)10-8-12-7-9-14(27-4)13(20)11-12/h7-11H,5-6H2,1-4H3
InChIKeyISPISQYWOXVRKJ-UHFFFAOYSA-N
XLogP2.88
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.31
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[2-(3-bromo-4-methoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione?
The IUPAC name of 8-[2-(3-bromo-4-methoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione (CID 3074128) is 8-[2-(3-bromo-4-methoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione.
What is the SMILES notation for 8-[2-(3-bromo-4-methoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione?
The canonical SMILES for 8-[2-(3-bromo-4-methoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione is CCn1c(=O)c2c(nc(C=Cc3ccc(OC)c(Br)c3)n2C)n(CC)c1=O.
What is the InChIKey of 8-[2-(3-bromo-4-methoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione?
The InChIKey is ISPISQYWOXVRKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN4O3/c1-5-23-17-16(18(25)24(6-2)19(23)26)22(3)15(21-17)10-8-12-7-9-14(27-4)13(20)11-12/h7-11H,5-6H2,1-4H3.
What are the key properties of 8-[2-(3-bromo-4-methoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione?
8-[2-(3-bromo-4-methoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione has a molecular weight of 433.31 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(3-bromo-4-methoxyphenyl)ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione is sourced from PubChem (CID 3074128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).