5-(3,4-dimethoxyphenyl)-6-(furan-2-ylmethyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione

C21H21N3O5 — CID 29140933

IUPAC5-(3,4-dimethoxyphenyl)-6-(furan-2-ylmethyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione
SMILESCOc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2Cc2ccco2)cc1OC
InChIInChI=1S/C21H21N3O5/c1-22-15-12-24(11-14-6-5-9-29-14)19(18(15)20(25)23(2)21(22)26)13-7-8-16(27-3)17(10-13)28-4/h5-10,12H,11H2,1-4H3
InChIKeyMCJKCIPFYVEPJK-UHFFFAOYSA-N
MW395.42 g/mol
LogP2.36
Rot. Bonds5

About 5-(3,4-dimethoxyphenyl)-6-(furan-2-ylmethyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione

5-(3,4-dimethoxyphenyl)-6-(furan-2-ylmethyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione (PubChem CID 29140933) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is 5-(3,4-dimethoxyphenyl)-6-(furan-2-ylmethyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(3,4-dimethoxyphenyl)-6-(furan-2-ylmethyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione
PubChem CID29140933
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Name5-(3,4-dimethoxyphenyl)-6-(furan-2-ylmethyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione
SMILESCOc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2Cc2ccco2)cc1OC
InChIInChI=1S/C21H21N3O5/c1-22-15-12-24(11-14-6-5-9-29-14)19(18(15)20(25)23(2)21(22)26)13-7-8-16(27-3)17(10-13)28-4/h5-10,12H,11H2,1-4H3
InChIKeyMCJKCIPFYVEPJK-UHFFFAOYSA-N
XLogP2.36
TPSA80.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethoxyphenyl)-6-(furan-2-ylmethyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione?
The IUPAC name of 5-(3,4-dimethoxyphenyl)-6-(furan-2-ylmethyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione (CID 29140933) is 5-(3,4-dimethoxyphenyl)-6-(furan-2-ylmethyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione.
What is the SMILES notation for 5-(3,4-dimethoxyphenyl)-6-(furan-2-ylmethyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione?
The canonical SMILES for 5-(3,4-dimethoxyphenyl)-6-(furan-2-ylmethyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione is COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2Cc2ccco2)cc1OC.
What is the InChIKey of 5-(3,4-dimethoxyphenyl)-6-(furan-2-ylmethyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione?
The InChIKey is MCJKCIPFYVEPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-22-15-12-24(11-14-6-5-9-29-14)19(18(15)20(25)23(2)21(22)26)13-7-8-16(27-3)17(10-13)28-4/h5-10,12H,11H2,1-4H3.
What are the key properties of 5-(3,4-dimethoxyphenyl)-6-(furan-2-ylmethyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione?
5-(3,4-dimethoxyphenyl)-6-(furan-2-ylmethyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione has a molecular weight of 395.42 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethoxyphenyl)-6-(furan-2-ylmethyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione is sourced from PubChem (CID 29140933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).