8-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3,7-trimethylpurine-2,6-dione

C18H23N5O4 — CID 659538

IUPAC8-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3,7-trimethylpurine-2,6-dione
SMILESCOc1ccc(CCNc2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc1OC
InChIInChI=1S/C18H23N5O4/c1-21-14-15(22(2)18(25)23(3)16(14)24)20-17(21)19-9-8-11-6-7-12(26-4)13(10-11)27-5/h6-7,10H,8-9H2,1-5H3,(H,19,20)
InChIKeyNWACSLCEDWODTA-UHFFFAOYSA-N
MW373.41 g/mol
LogP0.64
Rot. Bonds6

About 8-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3,7-trimethylpurine-2,6-dione

8-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3,7-trimethylpurine-2,6-dione (PubChem CID 659538) has the molecular formula C18H23N5O4 and a molecular weight of 373.41 g/mol. Its IUPAC name is 8-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3,7-trimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3,7-trimethylpurine-2,6-dione
PubChem CID659538
Molecular FormulaC18H23N5O4
Molecular Weight373.41 g/mol
Exact Mass373.18
IUPAC Name8-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3,7-trimethylpurine-2,6-dione
SMILESCOc1ccc(CCNc2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc1OC
InChIInChI=1S/C18H23N5O4/c1-21-14-15(22(2)18(25)23(3)16(14)24)20-17(21)19-9-8-11-6-7-12(26-4)13(10-11)27-5/h6-7,10H,8-9H2,1-5H3,(H,19,20)
InChIKeyNWACSLCEDWODTA-UHFFFAOYSA-N
XLogP0.64
TPSA92.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3,7-trimethylpurine-2,6-dione?
The IUPAC name of 8-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3,7-trimethylpurine-2,6-dione (CID 659538) is 8-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3,7-trimethylpurine-2,6-dione.
What is the SMILES notation for 8-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3,7-trimethylpurine-2,6-dione?
The canonical SMILES for 8-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3,7-trimethylpurine-2,6-dione is COc1ccc(CCNc2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc1OC.
What is the InChIKey of 8-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3,7-trimethylpurine-2,6-dione?
The InChIKey is NWACSLCEDWODTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O4/c1-21-14-15(22(2)18(25)23(3)16(14)24)20-17(21)19-9-8-11-6-7-12(26-4)13(10-11)27-5/h6-7,10H,8-9H2,1-5H3,(H,19,20).
What are the key properties of 8-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3,7-trimethylpurine-2,6-dione?
8-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3,7-trimethylpurine-2,6-dione has a molecular weight of 373.41 g/mol, XLogP of 0.64, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3,7-trimethylpurine-2,6-dione is sourced from PubChem (CID 659538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).