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

C22H20FN3O4 — CID 42535043

IUPAC6-(2,5-dimethoxyphenyl)-5-(4-fluorophenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione
SMILESCOc1ccc(OC)c(-n2cc3c(c2-c2ccc(F)cc2)c(=O)n(C)c(=O)n3C)c1
InChIInChI=1S/C22H20FN3O4/c1-24-17-12-26(16-11-15(29-3)9-10-18(16)30-4)20(13-5-7-14(23)8-6-13)19(17)21(27)25(2)22(24)28/h5-12H,1-4H3
InChIKeyWEDWJSLAIVOUSX-UHFFFAOYSA-N
MW409.42 g/mol
LogP2.85
Rot. Bonds4

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

6-(2,5-dimethoxyphenyl)-5-(4-fluorophenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione (PubChem CID 42535043) has the molecular formula C22H20FN3O4 and a molecular weight of 409.42 g/mol. Its IUPAC name is 6-(2,5-dimethoxyphenyl)-5-(4-fluorophenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(2,5-dimethoxyphenyl)-5-(4-fluorophenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione
PubChem CID42535043
Molecular FormulaC22H20FN3O4
Molecular Weight409.42 g/mol
Exact Mass409.14
IUPAC Name6-(2,5-dimethoxyphenyl)-5-(4-fluorophenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione
SMILESCOc1ccc(OC)c(-n2cc3c(c2-c2ccc(F)cc2)c(=O)n(C)c(=O)n3C)c1
InChIInChI=1S/C22H20FN3O4/c1-24-17-12-26(16-11-15(29-3)9-10-18(16)30-4)20(13-5-7-14(23)8-6-13)19(17)21(27)25(2)22(24)28/h5-12H,1-4H3
InChIKeyWEDWJSLAIVOUSX-UHFFFAOYSA-N
XLogP2.85
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dimethoxyphenyl)-5-(4-fluorophenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione?
The IUPAC name of 6-(2,5-dimethoxyphenyl)-5-(4-fluorophenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione (CID 42535043) is 6-(2,5-dimethoxyphenyl)-5-(4-fluorophenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-(2,5-dimethoxyphenyl)-5-(4-fluorophenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-(2,5-dimethoxyphenyl)-5-(4-fluorophenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione is COc1ccc(OC)c(-n2cc3c(c2-c2ccc(F)cc2)c(=O)n(C)c(=O)n3C)c1.
What is the InChIKey of 6-(2,5-dimethoxyphenyl)-5-(4-fluorophenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione?
The InChIKey is WEDWJSLAIVOUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O4/c1-24-17-12-26(16-11-15(29-3)9-10-18(16)30-4)20(13-5-7-14(23)8-6-13)19(17)21(27)25(2)22(24)28/h5-12H,1-4H3.
What are the key properties of 6-(2,5-dimethoxyphenyl)-5-(4-fluorophenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione?
6-(2,5-dimethoxyphenyl)-5-(4-fluorophenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione has a molecular weight of 409.42 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-dimethoxyphenyl)-5-(4-fluorophenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione is sourced from PubChem (CID 42535043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).