6-(2,5-dimethoxyphenyl)-4a,5,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-2,4-dione

C14H17N3O4 — CID 23052978

IUPAC6-(2,5-dimethoxyphenyl)-4a,5,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-2,4-dione
SMILESCOc1ccc(OC)c(N2CC3NC(=O)NC(=O)C3C2)c1
InChIInChI=1S/C14H17N3O4/c1-20-8-3-4-12(21-2)11(5-8)17-6-9-10(7-17)15-14(19)16-13(9)18/h3-5,9-10H,6-7H2,1-2H3,(H2,15,16,18,19)
InChIKeyYXMQWZSPYIFZNA-UHFFFAOYSA-N
MW291.31 g/mol
LogP0.35
Rot. Bonds3

About 6-(2,5-dimethoxyphenyl)-4a,5,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-2,4-dione

6-(2,5-dimethoxyphenyl)-4a,5,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-2,4-dione (PubChem CID 23052978) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is 6-(2,5-dimethoxyphenyl)-4a,5,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(2,5-dimethoxyphenyl)-4a,5,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-2,4-dione
PubChem CID23052978
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name6-(2,5-dimethoxyphenyl)-4a,5,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-2,4-dione
SMILESCOc1ccc(OC)c(N2CC3NC(=O)NC(=O)C3C2)c1
InChIInChI=1S/C14H17N3O4/c1-20-8-3-4-12(21-2)11(5-8)17-6-9-10(7-17)15-14(19)16-13(9)18/h3-5,9-10H,6-7H2,1-2H3,(H2,15,16,18,19)
InChIKeyYXMQWZSPYIFZNA-UHFFFAOYSA-N
XLogP0.35
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-(2,5-dimethoxyphenyl)-4a,5,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-2,4-dione with MolForge

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Related Compounds

3-cyclopropyl-1-(2,5-dimethoxyphenyl)piperazine
CID 64925366
1-(2,5-dimethoxyphenyl)imidazolidine-2,4-dione
CID 4770213
4-(2,5-dimethoxyphenyl)-6,6-dimethylpiperazin-2-one
CID 117023988
1-(2,5-dimethoxyphenyl)-N-methylpiperidin-4-amine
CID 43315071
1-(2,5-dimethoxyphenyl)-3-hydroxypyrrolidin-2-one
CID 117014225
5-cyclopropyl-1-(2,5-dimethoxyphenyl)-2-methylpiperazine
CID 64932759
1-(2,5-dimethoxyphenyl)-3,6-dimethylpiperazine-2,5-dione
CID 64956799
1-(2,5-dimethoxyphenyl)-5,5-dimethylpyrrolidin-3-one
CID 117018058
1-(2,5-dimethoxyphenyl)-5-hydroxypiperidin-2-one
CID 117013938
1-[1-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]butan-1-one
CID 83981268
(1S,2R,6R,7S)-4-(2,5-dimethoxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98477124
1-(2,5-dimethoxyphenyl)-N,5,5-trimethylpyrrolidin-3-amine
CID 117018248

Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dimethoxyphenyl)-4a,5,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-2,4-dione?
The IUPAC name of 6-(2,5-dimethoxyphenyl)-4a,5,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-2,4-dione (CID 23052978) is 6-(2,5-dimethoxyphenyl)-4a,5,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-(2,5-dimethoxyphenyl)-4a,5,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-(2,5-dimethoxyphenyl)-4a,5,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-2,4-dione is COc1ccc(OC)c(N2CC3NC(=O)NC(=O)C3C2)c1.
What is the InChIKey of 6-(2,5-dimethoxyphenyl)-4a,5,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-2,4-dione?
The InChIKey is YXMQWZSPYIFZNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-20-8-3-4-12(21-2)11(5-8)17-6-9-10(7-17)15-14(19)16-13(9)18/h3-5,9-10H,6-7H2,1-2H3,(H2,15,16,18,19).
What are the key properties of 6-(2,5-dimethoxyphenyl)-4a,5,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-2,4-dione?
6-(2,5-dimethoxyphenyl)-4a,5,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-2,4-dione has a molecular weight of 291.31 g/mol, XLogP of 0.35, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-dimethoxyphenyl)-4a,5,7,7a-tetrahydro-1H-pyrrolo[3,4-d]pyrimidine-2,4-dione is sourced from PubChem (CID 23052978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).