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

C22H20BrN3O4 — CID 20894929

IUPAC5-(3-bromophenyl)-6-(2,5-dimethoxyphenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione
SMILESCOc1ccc(OC)c(-n2cc3c(c2-c2cccc(Br)c2)c(=O)n(C)c(=O)n3C)c1
InChIInChI=1S/C22H20BrN3O4/c1-24-17-12-26(16-11-15(29-3)8-9-18(16)30-4)20(13-6-5-7-14(23)10-13)19(17)21(27)25(2)22(24)28/h5-12H,1-4H3
InChIKeyALNRMENMRPAIHP-UHFFFAOYSA-N
MW470.32 g/mol
LogP3.47
Rot. Bonds4

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

5-(3-bromophenyl)-6-(2,5-dimethoxyphenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione (PubChem CID 20894929) has the molecular formula C22H20BrN3O4 and a molecular weight of 470.32 g/mol. Its IUPAC name is 5-(3-bromophenyl)-6-(2,5-dimethoxyphenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(3-bromophenyl)-6-(2,5-dimethoxyphenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione
PubChem CID20894929
Molecular FormulaC22H20BrN3O4
Molecular Weight470.32 g/mol
Exact Mass469.06
IUPAC Name5-(3-bromophenyl)-6-(2,5-dimethoxyphenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione
SMILESCOc1ccc(OC)c(-n2cc3c(c2-c2cccc(Br)c2)c(=O)n(C)c(=O)n3C)c1
InChIInChI=1S/C22H20BrN3O4/c1-24-17-12-26(16-11-15(29-3)8-9-18(16)30-4)20(13-6-5-7-14(23)10-13)19(17)21(27)25(2)22(24)28/h5-12H,1-4H3
InChIKeyALNRMENMRPAIHP-UHFFFAOYSA-N
XLogP3.47
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.32
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-(3-bromophenyl)-6-(2,5-dimethoxyphenyl)-1,3-dimethylpyrrolo[3,4-d]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 5-(3-bromophenyl)-6-(2,5-dimethoxyphenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione?
The IUPAC name of 5-(3-bromophenyl)-6-(2,5-dimethoxyphenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione (CID 20894929) is 5-(3-bromophenyl)-6-(2,5-dimethoxyphenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione.
What is the SMILES notation for 5-(3-bromophenyl)-6-(2,5-dimethoxyphenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione?
The canonical SMILES for 5-(3-bromophenyl)-6-(2,5-dimethoxyphenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione is COc1ccc(OC)c(-n2cc3c(c2-c2cccc(Br)c2)c(=O)n(C)c(=O)n3C)c1.
What is the InChIKey of 5-(3-bromophenyl)-6-(2,5-dimethoxyphenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione?
The InChIKey is ALNRMENMRPAIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN3O4/c1-24-17-12-26(16-11-15(29-3)8-9-18(16)30-4)20(13-6-5-7-14(23)10-13)19(17)21(27)25(2)22(24)28/h5-12H,1-4H3.
What are the key properties of 5-(3-bromophenyl)-6-(2,5-dimethoxyphenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione?
5-(3-bromophenyl)-6-(2,5-dimethoxyphenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione has a molecular weight of 470.32 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromophenyl)-6-(2,5-dimethoxyphenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione is sourced from PubChem (CID 20894929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).