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

C19H23N5O4 — CID 2989384

IUPAC9-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCOc1ccc(CCN2CCCn3c2nc2c3c(=O)[nH]c(=O)n2C)cc1OC
InChIInChI=1S/C19H23N5O4/c1-22-16-15(17(25)21-19(22)26)24-9-4-8-23(18(24)20-16)10-7-12-5-6-13(27-2)14(11-12)28-3/h5-6,11H,4,7-10H2,1-3H3,(H,21,25,26)
InChIKeyQXKBHUJRHQEBFV-UHFFFAOYSA-N
MW385.42 g/mol
LogP0.89
Rot. Bonds5

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

9-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 2989384) has the molecular formula C19H23N5O4 and a molecular weight of 385.42 g/mol. Its IUPAC name is 9-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name9-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
PubChem CID2989384
Molecular FormulaC19H23N5O4
Molecular Weight385.42 g/mol
Exact Mass385.18
IUPAC Name9-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
SMILESCOc1ccc(CCN2CCCn3c2nc2c3c(=O)[nH]c(=O)n2C)cc1OC
InChIInChI=1S/C19H23N5O4/c1-22-16-15(17(25)21-19(22)26)24-9-4-8-23(18(24)20-16)10-7-12-5-6-13(27-2)14(11-12)28-3/h5-6,11H,4,7-10H2,1-3H3,(H,21,25,26)
InChIKeyQXKBHUJRHQEBFV-UHFFFAOYSA-N
XLogP0.89
TPSA94.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

Istradefylline
CID 5311037
KF-17837
CID 6448585
3,7-dihydro-1,3,7-trimethyl-8-((1E)-2-(3,4,5-trimethoxyphenyl)ethenyl)-1H-Purine-2,6-dione
CID 6445882
8-((1E)-2-(3,4-Dimethoxyphenyl)ethenyl)-1,3-diethyl-3,9-dihydro-1H-purine-2,6-dione
CID 6445788
1H-Purine-2,6-dione, 3,7-dihydro-1,3-diethyl-8-(2-(2,3-dimethyl-4-methoxy)phenyl)ethenyl)-7-methyl-, (E)-
CID 6448858
1H-Purine-2,6-dione, 3,7-dihydro-8-(2-(2,3-dimethoxyphenyl)ethenyl)-1,3-dimethyl-, (E)-
CID 5379232
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-8-(2-(3,4,5-trimethoxyphenyl)ethenyl)-, (E)-, hydrate (2:1)
CID 5379539
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dipropyl-8-(2-(4-methoxyphenyl)ethenyl)-7-methyl-, (E)-
CID 6448584
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dipropyl-8-(2-(3,4,5-trimethoxyphenyl)ethenyl)-, (E)-
CID 6448586
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dipropyl-7-methyl-8-(2-(3,4,5-trimethoxyphenyl)ethenyl)-,(E)-
CID 6448587
1H-Purine-2,6-dione, 3,7-dihydro-1,3-di-2-propenyl-8-(2-(3,4,5-trimethoxyphenyl)ethenyl)-, (E)-
CID 6448604
1H-Purine-2,6-dione, 3,7-dihydro-1,3-di-2-propenyl-7-methyl-8-(2-(3,4,5-trimethoxyphenyl)ethenyl)-, (E)-
CID 6448605

Frequently Asked Questions

What is the IUPAC name of 9-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The IUPAC name of 9-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 2989384) is 9-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.
What is the SMILES notation for 9-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The canonical SMILES for 9-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is COc1ccc(CCN2CCCn3c2nc2c3c(=O)[nH]c(=O)n2C)cc1OC.
What is the InChIKey of 9-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
The InChIKey is QXKBHUJRHQEBFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O4/c1-22-16-15(17(25)21-19(22)26)24-9-4-8-23(18(24)20-16)10-7-12-5-6-13(27-2)14(11-12)28-3/h5-6,11H,4,7-10H2,1-3H3,(H,21,25,26).
What are the key properties of 9-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?
9-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 385.42 g/mol, XLogP of 0.89, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 2989384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).