1,3-diethyl-9-[2-(3,4,5-trimethoxyphenyl)ethyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

C23H31N5O5 — CID 72698225

IUPAC1,3-diethyl-9-[2-(3,4,5-trimethoxyphenyl)ethyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCCn1c(=O)c2c(nc3n2CCCN3CCc2cc(OC)c(OC)c(OC)c2)n(CC)c1=O
InChIInChI=1S/C23H31N5O5/c1-6-26-20-18(21(29)27(7-2)23(26)30)28-11-8-10-25(22(28)24-20)12-9-15-13-16(31-3)19(33-5)17(14-15)32-4/h13-14H,6-12H2,1-5H3
InChIKeyMTVWPIKSKRYWRM-UHFFFAOYSA-N
MW457.53 g/mol
LogP1.88
Rot. Bonds8

About 1,3-diethyl-9-[2-(3,4,5-trimethoxyphenyl)ethyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

1,3-diethyl-9-[2-(3,4,5-trimethoxyphenyl)ethyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 72698225) has the molecular formula C23H31N5O5 and a molecular weight of 457.53 g/mol. Its IUPAC name is 1,3-diethyl-9-[2-(3,4,5-trimethoxyphenyl)ethyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3-diethyl-9-[2-(3,4,5-trimethoxyphenyl)ethyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
PubChem CID72698225
Molecular FormulaC23H31N5O5
Molecular Weight457.53 g/mol
Exact Mass457.23
IUPAC Name1,3-diethyl-9-[2-(3,4,5-trimethoxyphenyl)ethyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCCn1c(=O)c2c(nc3n2CCCN3CCc2cc(OC)c(OC)c(OC)c2)n(CC)c1=O
InChIInChI=1S/C23H31N5O5/c1-6-26-20-18(21(29)27(7-2)23(26)30)28-11-8-10-25(22(28)24-20)12-9-15-13-16(31-3)19(33-5)17(14-15)32-4/h13-14H,6-12H2,1-5H3
InChIKeyMTVWPIKSKRYWRM-UHFFFAOYSA-N
XLogP1.88
TPSA92.75 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 1,3-diethyl-9-[2-(3,4,5-trimethoxyphenyl)ethyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-9-[2-(3,4,5-trimethoxyphenyl)ethyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of 1,3-diethyl-9-[2-(3,4,5-trimethoxyphenyl)ethyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 72698225) is 1,3-diethyl-9-[2-(3,4,5-trimethoxyphenyl)ethyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.
What is the SMILES notation for 1,3-diethyl-9-[2-(3,4,5-trimethoxyphenyl)ethyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for 1,3-diethyl-9-[2-(3,4,5-trimethoxyphenyl)ethyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is CCn1c(=O)c2c(nc3n2CCCN3CCc2cc(OC)c(OC)c(OC)c2)n(CC)c1=O.
What is the InChIKey of 1,3-diethyl-9-[2-(3,4,5-trimethoxyphenyl)ethyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is MTVWPIKSKRYWRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O5/c1-6-26-20-18(21(29)27(7-2)23(26)30)28-11-8-10-25(22(28)24-20)12-9-15-13-16(31-3)19(33-5)17(14-15)32-4/h13-14H,6-12H2,1-5H3.
What are the key properties of 1,3-diethyl-9-[2-(3,4,5-trimethoxyphenyl)ethyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
1,3-diethyl-9-[2-(3,4,5-trimethoxyphenyl)ethyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 457.53 g/mol, XLogP of 1.88, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-9-[2-(3,4,5-trimethoxyphenyl)ethyl]-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 72698225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).