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

C20H15Cl2N3O3 — CID 4971221

IUPAC5-(2,4-dichlorophenyl)-6-(3-hydroxyphenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(-c3ccc(Cl)cc3Cl)n(-c3cccc(O)c3)cc2n(C)c1=O
InChIInChI=1S/C20H15Cl2N3O3/c1-23-16-10-25(12-4-3-5-13(26)9-12)18(14-7-6-11(21)8-15(14)22)17(16)19(27)24(2)20(23)28/h3-10,26H,1-2H3
InChIKeyQTICITWJDXBJMA-UHFFFAOYSA-N
MW416.26 g/mol
LogP3.71
Rot. Bonds2

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

5-(2,4-dichlorophenyl)-6-(3-hydroxyphenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione (PubChem CID 4971221) has the molecular formula C20H15Cl2N3O3 and a molecular weight of 416.26 g/mol. Its IUPAC name is 5-(2,4-dichlorophenyl)-6-(3-hydroxyphenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(2,4-dichlorophenyl)-6-(3-hydroxyphenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione
PubChem CID4971221
Molecular FormulaC20H15Cl2N3O3
Molecular Weight416.26 g/mol
Exact Mass415.05
IUPAC Name5-(2,4-dichlorophenyl)-6-(3-hydroxyphenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(-c3ccc(Cl)cc3Cl)n(-c3cccc(O)c3)cc2n(C)c1=O
InChIInChI=1S/C20H15Cl2N3O3/c1-23-16-10-25(12-4-3-5-13(26)9-12)18(14-7-6-11(21)8-15(14)22)17(16)19(27)24(2)20(23)28/h3-10,26H,1-2H3
InChIKeyQTICITWJDXBJMA-UHFFFAOYSA-N
XLogP3.71
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.26
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dichlorophenyl)-6-(3-hydroxyphenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione?
The IUPAC name of 5-(2,4-dichlorophenyl)-6-(3-hydroxyphenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione (CID 4971221) is 5-(2,4-dichlorophenyl)-6-(3-hydroxyphenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione.
What is the SMILES notation for 5-(2,4-dichlorophenyl)-6-(3-hydroxyphenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione?
The canonical SMILES for 5-(2,4-dichlorophenyl)-6-(3-hydroxyphenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione is Cn1c(=O)c2c(-c3ccc(Cl)cc3Cl)n(-c3cccc(O)c3)cc2n(C)c1=O.
What is the InChIKey of 5-(2,4-dichlorophenyl)-6-(3-hydroxyphenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione?
The InChIKey is QTICITWJDXBJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2N3O3/c1-23-16-10-25(12-4-3-5-13(26)9-12)18(14-7-6-11(21)8-15(14)22)17(16)19(27)24(2)20(23)28/h3-10,26H,1-2H3.
What are the key properties of 5-(2,4-dichlorophenyl)-6-(3-hydroxyphenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione?
5-(2,4-dichlorophenyl)-6-(3-hydroxyphenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione has a molecular weight of 416.26 g/mol, XLogP of 3.71, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dichlorophenyl)-6-(3-hydroxyphenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione is sourced from PubChem (CID 4971221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).