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

C21H18ClN3O2 — CID 1249969

IUPAC6-benzyl-5-(4-chlorophenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(-c3ccc(Cl)cc3)n(Cc3ccccc3)cc2n(C)c1=O
InChIInChI=1S/C21H18ClN3O2/c1-23-17-13-25(12-14-6-4-3-5-7-14)19(15-8-10-16(22)11-9-15)18(17)20(26)24(2)21(23)27/h3-11,13H,12H2,1-2H3
InChIKeyGITHLXARQOTVQG-UHFFFAOYSA-N
MW379.85 g/mol
LogP3.41
Rot. Bonds3

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

6-benzyl-5-(4-chlorophenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione (PubChem CID 1249969) has the molecular formula C21H18ClN3O2 and a molecular weight of 379.85 g/mol. Its IUPAC name is 6-benzyl-5-(4-chlorophenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-benzyl-5-(4-chlorophenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione
PubChem CID1249969
Molecular FormulaC21H18ClN3O2
Molecular Weight379.85 g/mol
Exact Mass379.11
IUPAC Name6-benzyl-5-(4-chlorophenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(-c3ccc(Cl)cc3)n(Cc3ccccc3)cc2n(C)c1=O
InChIInChI=1S/C21H18ClN3O2/c1-23-17-13-25(12-14-6-4-3-5-7-14)19(15-8-10-16(22)11-9-15)18(17)20(26)24(2)21(23)27/h3-11,13H,12H2,1-2H3
InChIKeyGITHLXARQOTVQG-UHFFFAOYSA-N
XLogP3.41
TPSA48.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.85
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-benzyl-5-(4-chlorophenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione?
The IUPAC name of 6-benzyl-5-(4-chlorophenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione (CID 1249969) is 6-benzyl-5-(4-chlorophenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-benzyl-5-(4-chlorophenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-benzyl-5-(4-chlorophenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione is Cn1c(=O)c2c(-c3ccc(Cl)cc3)n(Cc3ccccc3)cc2n(C)c1=O.
What is the InChIKey of 6-benzyl-5-(4-chlorophenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione?
The InChIKey is GITHLXARQOTVQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O2/c1-23-17-13-25(12-14-6-4-3-5-7-14)19(15-8-10-16(22)11-9-15)18(17)20(26)24(2)21(23)27/h3-11,13H,12H2,1-2H3.
What are the key properties of 6-benzyl-5-(4-chlorophenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione?
6-benzyl-5-(4-chlorophenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione has a molecular weight of 379.85 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-5-(4-chlorophenyl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione is sourced from PubChem (CID 1249969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).