7-[2-(diethylamino)ethyl]-1,3-dimethyl-8-[(3,4,5-trimethoxyphenyl)methyl]purine-2,6-dione

C23H33N5O5 — CID 58493566

IUPAC7-[2-(diethylamino)ethyl]-1,3-dimethyl-8-[(3,4,5-trimethoxyphenyl)methyl]purine-2,6-dione
SMILESCCN(CC)CCn1c(Cc2cc(OC)c(OC)c(OC)c2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C23H33N5O5/c1-8-27(9-2)10-11-28-18(24-21-19(28)22(29)26(4)23(30)25(21)3)14-15-12-16(31-5)20(33-7)17(13-15)32-6/h12-13H,8-11,14H2,1-7H3
InChIKeyOUEHGEABLXCLDK-UHFFFAOYSA-N
MW459.55 g/mol
LogP1.39
Rot. Bonds10

About 7-[2-(diethylamino)ethyl]-1,3-dimethyl-8-[(3,4,5-trimethoxyphenyl)methyl]purine-2,6-dione

7-[2-(diethylamino)ethyl]-1,3-dimethyl-8-[(3,4,5-trimethoxyphenyl)methyl]purine-2,6-dione (PubChem CID 58493566) has the molecular formula C23H33N5O5 and a molecular weight of 459.55 g/mol. Its IUPAC name is 7-[2-(diethylamino)ethyl]-1,3-dimethyl-8-[(3,4,5-trimethoxyphenyl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name7-[2-(diethylamino)ethyl]-1,3-dimethyl-8-[(3,4,5-trimethoxyphenyl)methyl]purine-2,6-dione
PubChem CID58493566
Molecular FormulaC23H33N5O5
Molecular Weight459.55 g/mol
Exact Mass459.25
IUPAC Name7-[2-(diethylamino)ethyl]-1,3-dimethyl-8-[(3,4,5-trimethoxyphenyl)methyl]purine-2,6-dione
SMILESCCN(CC)CCn1c(Cc2cc(OC)c(OC)c(OC)c2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C23H33N5O5/c1-8-27(9-2)10-11-28-18(24-21-19(28)22(29)26(4)23(30)25(21)3)14-15-12-16(31-5)20(33-7)17(13-15)32-6/h12-13H,8-11,14H2,1-7H3
InChIKeyOUEHGEABLXCLDK-UHFFFAOYSA-N
XLogP1.39
TPSA92.75 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(diethylamino)ethyl]-1,3-dimethyl-8-[(3,4,5-trimethoxyphenyl)methyl]purine-2,6-dione?
The IUPAC name of 7-[2-(diethylamino)ethyl]-1,3-dimethyl-8-[(3,4,5-trimethoxyphenyl)methyl]purine-2,6-dione (CID 58493566) is 7-[2-(diethylamino)ethyl]-1,3-dimethyl-8-[(3,4,5-trimethoxyphenyl)methyl]purine-2,6-dione.
What is the SMILES notation for 7-[2-(diethylamino)ethyl]-1,3-dimethyl-8-[(3,4,5-trimethoxyphenyl)methyl]purine-2,6-dione?
The canonical SMILES for 7-[2-(diethylamino)ethyl]-1,3-dimethyl-8-[(3,4,5-trimethoxyphenyl)methyl]purine-2,6-dione is CCN(CC)CCn1c(Cc2cc(OC)c(OC)c(OC)c2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 7-[2-(diethylamino)ethyl]-1,3-dimethyl-8-[(3,4,5-trimethoxyphenyl)methyl]purine-2,6-dione?
The InChIKey is OUEHGEABLXCLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O5/c1-8-27(9-2)10-11-28-18(24-21-19(28)22(29)26(4)23(30)25(21)3)14-15-12-16(31-5)20(33-7)17(13-15)32-6/h12-13H,8-11,14H2,1-7H3.
What are the key properties of 7-[2-(diethylamino)ethyl]-1,3-dimethyl-8-[(3,4,5-trimethoxyphenyl)methyl]purine-2,6-dione?
7-[2-(diethylamino)ethyl]-1,3-dimethyl-8-[(3,4,5-trimethoxyphenyl)methyl]purine-2,6-dione has a molecular weight of 459.55 g/mol, XLogP of 1.39, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(diethylamino)ethyl]-1,3-dimethyl-8-[(3,4,5-trimethoxyphenyl)methyl]purine-2,6-dione is sourced from PubChem (CID 58493566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).