8-[3-[2-(diethylamino)ethoxy]-4-methoxyphenyl]-1,3-dimethyl-7H-purine-2,6-dione

C20H27N5O4 — CID 42631506

IUPAC8-[3-[2-(diethylamino)ethoxy]-4-methoxyphenyl]-1,3-dimethyl-7H-purine-2,6-dione
SMILESCCN(CC)CCOc1cc(-c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)ccc1OC
InChIInChI=1S/C20H27N5O4/c1-6-25(7-2)10-11-29-15-12-13(8-9-14(15)28-5)17-21-16-18(22-17)23(3)20(27)24(4)19(16)26/h8-9,12H,6-7,10-11H2,1-5H3,(H,21,22)
InChIKeyHPJQLBQUFRMPSW-UHFFFAOYSA-N
MW401.47 g/mol
LogP1.36
Rot. Bonds8

About 8-[3-[2-(diethylamino)ethoxy]-4-methoxyphenyl]-1,3-dimethyl-7H-purine-2,6-dione

8-[3-[2-(diethylamino)ethoxy]-4-methoxyphenyl]-1,3-dimethyl-7H-purine-2,6-dione (PubChem CID 42631506) has the molecular formula C20H27N5O4 and a molecular weight of 401.47 g/mol. Its IUPAC name is 8-[3-[2-(diethylamino)ethoxy]-4-methoxyphenyl]-1,3-dimethyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[3-[2-(diethylamino)ethoxy]-4-methoxyphenyl]-1,3-dimethyl-7H-purine-2,6-dione
PubChem CID42631506
Molecular FormulaC20H27N5O4
Molecular Weight401.47 g/mol
Exact Mass401.21
IUPAC Name8-[3-[2-(diethylamino)ethoxy]-4-methoxyphenyl]-1,3-dimethyl-7H-purine-2,6-dione
SMILESCCN(CC)CCOc1cc(-c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)ccc1OC
InChIInChI=1S/C20H27N5O4/c1-6-25(7-2)10-11-29-15-12-13(8-9-14(15)28-5)17-21-16-18(22-17)23(3)20(27)24(4)19(16)26/h8-9,12H,6-7,10-11H2,1-5H3,(H,21,22)
InChIKeyHPJQLBQUFRMPSW-UHFFFAOYSA-N
XLogP1.36
TPSA94.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-[3-[2-(diethylamino)ethoxy]-4-methoxyphenyl]-1,3-dimethyl-7H-purine-2,6-dione?
The IUPAC name of 8-[3-[2-(diethylamino)ethoxy]-4-methoxyphenyl]-1,3-dimethyl-7H-purine-2,6-dione (CID 42631506) is 8-[3-[2-(diethylamino)ethoxy]-4-methoxyphenyl]-1,3-dimethyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-[3-[2-(diethylamino)ethoxy]-4-methoxyphenyl]-1,3-dimethyl-7H-purine-2,6-dione?
The canonical SMILES for 8-[3-[2-(diethylamino)ethoxy]-4-methoxyphenyl]-1,3-dimethyl-7H-purine-2,6-dione is CCN(CC)CCOc1cc(-c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)ccc1OC.
What is the InChIKey of 8-[3-[2-(diethylamino)ethoxy]-4-methoxyphenyl]-1,3-dimethyl-7H-purine-2,6-dione?
The InChIKey is HPJQLBQUFRMPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O4/c1-6-25(7-2)10-11-29-15-12-13(8-9-14(15)28-5)17-21-16-18(22-17)23(3)20(27)24(4)19(16)26/h8-9,12H,6-7,10-11H2,1-5H3,(H,21,22).
What are the key properties of 8-[3-[2-(diethylamino)ethoxy]-4-methoxyphenyl]-1,3-dimethyl-7H-purine-2,6-dione?
8-[3-[2-(diethylamino)ethoxy]-4-methoxyphenyl]-1,3-dimethyl-7H-purine-2,6-dione has a molecular weight of 401.47 g/mol, XLogP of 1.36, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[2-(diethylamino)ethoxy]-4-methoxyphenyl]-1,3-dimethyl-7H-purine-2,6-dione is sourced from PubChem (CID 42631506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).