1,3-diethyl-8-[(E)-2-(4-methoxy-2,3-dimethylphenyl)ethenyl]-7-methylpurine-2,6-dione

C21H26N4O3 — CID 6448858

IUPAC1,3-diethyl-8-[(E)-2-(4-methoxy-2,3-dimethylphenyl)ethenyl]-7-methylpurine-2,6-dione
SMILESCCn1c(=O)c2c(nc(/C=C/c3ccc(OC)c(C)c3C)n2C)n(CC)c1=O
InChIInChI=1S/C21H26N4O3/c1-7-24-19-18(20(26)25(8-2)21(24)27)23(5)17(22-19)12-10-15-9-11-16(28-6)14(4)13(15)3/h9-12H,7-8H2,1-6H3/b12-10+
InChIKeyMOKFNCWYQXNBBY-ZRDIBKRKSA-N
MW382.46 g/mol
LogP2.73
Rot. Bonds5

About 1,3-diethyl-8-[(E)-2-(4-methoxy-2,3-dimethylphenyl)ethenyl]-7-methylpurine-2,6-dione

1,3-diethyl-8-[(E)-2-(4-methoxy-2,3-dimethylphenyl)ethenyl]-7-methylpurine-2,6-dione (PubChem CID 6448858) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is 1,3-diethyl-8-[(E)-2-(4-methoxy-2,3-dimethylphenyl)ethenyl]-7-methylpurine-2,6-dione.

Molecular Properties

Compound Name1,3-diethyl-8-[(E)-2-(4-methoxy-2,3-dimethylphenyl)ethenyl]-7-methylpurine-2,6-dione
PubChem CID6448858
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name1,3-diethyl-8-[(E)-2-(4-methoxy-2,3-dimethylphenyl)ethenyl]-7-methylpurine-2,6-dione
SMILESCCn1c(=O)c2c(nc(/C=C/c3ccc(OC)c(C)c3C)n2C)n(CC)c1=O
InChIInChI=1S/C21H26N4O3/c1-7-24-19-18(20(26)25(8-2)21(24)27)23(5)17(22-19)12-10-15-9-11-16(28-6)14(4)13(15)3/h9-12H,7-8H2,1-6H3/b12-10+
InChIKeyMOKFNCWYQXNBBY-ZRDIBKRKSA-N
XLogP2.73
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-8-[(E)-2-(4-methoxy-2,3-dimethylphenyl)ethenyl]-7-methylpurine-2,6-dione?
The IUPAC name of 1,3-diethyl-8-[(E)-2-(4-methoxy-2,3-dimethylphenyl)ethenyl]-7-methylpurine-2,6-dione (CID 6448858) is 1,3-diethyl-8-[(E)-2-(4-methoxy-2,3-dimethylphenyl)ethenyl]-7-methylpurine-2,6-dione.
What is the SMILES notation for 1,3-diethyl-8-[(E)-2-(4-methoxy-2,3-dimethylphenyl)ethenyl]-7-methylpurine-2,6-dione?
The canonical SMILES for 1,3-diethyl-8-[(E)-2-(4-methoxy-2,3-dimethylphenyl)ethenyl]-7-methylpurine-2,6-dione is CCn1c(=O)c2c(nc(/C=C/c3ccc(OC)c(C)c3C)n2C)n(CC)c1=O.
What is the InChIKey of 1,3-diethyl-8-[(E)-2-(4-methoxy-2,3-dimethylphenyl)ethenyl]-7-methylpurine-2,6-dione?
The InChIKey is MOKFNCWYQXNBBY-ZRDIBKRKSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-7-24-19-18(20(26)25(8-2)21(24)27)23(5)17(22-19)12-10-15-9-11-16(28-6)14(4)13(15)3/h9-12H,7-8H2,1-6H3/b12-10+.
What are the key properties of 1,3-diethyl-8-[(E)-2-(4-methoxy-2,3-dimethylphenyl)ethenyl]-7-methylpurine-2,6-dione?
1,3-diethyl-8-[(E)-2-(4-methoxy-2,3-dimethylphenyl)ethenyl]-7-methylpurine-2,6-dione has a molecular weight of 382.46 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-8-[(E)-2-(4-methoxy-2,3-dimethylphenyl)ethenyl]-7-methylpurine-2,6-dione is sourced from PubChem (CID 6448858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).