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

C21H18ClN3O3 — CID 4897514

IUPAC5-(2-chlorophenyl)-6-[2-(hydroxymethyl)phenyl]-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(-c3ccccc3Cl)n(-c3ccccc3CO)cc2n(C)c1=O
InChIInChI=1S/C21H18ClN3O3/c1-23-17-11-25(16-10-6-3-7-13(16)12-26)19(14-8-4-5-9-15(14)22)18(17)20(27)24(2)21(23)28/h3-11,26H,12H2,1-2H3
InChIKeyGFGLFMSNZAPDEP-UHFFFAOYSA-N
MW395.85 g/mol
LogP2.84
Rot. Bonds3

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

5-(2-chlorophenyl)-6-[2-(hydroxymethyl)phenyl]-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione (PubChem CID 4897514) has the molecular formula C21H18ClN3O3 and a molecular weight of 395.85 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-6-[2-(hydroxymethyl)phenyl]-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(2-chlorophenyl)-6-[2-(hydroxymethyl)phenyl]-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione
PubChem CID4897514
Molecular FormulaC21H18ClN3O3
Molecular Weight395.85 g/mol
Exact Mass395.10
IUPAC Name5-(2-chlorophenyl)-6-[2-(hydroxymethyl)phenyl]-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(-c3ccccc3Cl)n(-c3ccccc3CO)cc2n(C)c1=O
InChIInChI=1S/C21H18ClN3O3/c1-23-17-11-25(16-10-6-3-7-13(16)12-26)19(14-8-4-5-9-15(14)22)18(17)20(27)24(2)21(23)28/h3-11,26H,12H2,1-2H3
InChIKeyGFGLFMSNZAPDEP-UHFFFAOYSA-N
XLogP2.84
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.85
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-6-[2-(hydroxymethyl)phenyl]-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione?
The IUPAC name of 5-(2-chlorophenyl)-6-[2-(hydroxymethyl)phenyl]-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione (CID 4897514) is 5-(2-chlorophenyl)-6-[2-(hydroxymethyl)phenyl]-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione.
What is the SMILES notation for 5-(2-chlorophenyl)-6-[2-(hydroxymethyl)phenyl]-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione?
The canonical SMILES for 5-(2-chlorophenyl)-6-[2-(hydroxymethyl)phenyl]-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione is Cn1c(=O)c2c(-c3ccccc3Cl)n(-c3ccccc3CO)cc2n(C)c1=O.
What is the InChIKey of 5-(2-chlorophenyl)-6-[2-(hydroxymethyl)phenyl]-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione?
The InChIKey is GFGLFMSNZAPDEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O3/c1-23-17-11-25(16-10-6-3-7-13(16)12-26)19(14-8-4-5-9-15(14)22)18(17)20(27)24(2)21(23)28/h3-11,26H,12H2,1-2H3.
What are the key properties of 5-(2-chlorophenyl)-6-[2-(hydroxymethyl)phenyl]-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione?
5-(2-chlorophenyl)-6-[2-(hydroxymethyl)phenyl]-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione has a molecular weight of 395.85 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-6-[2-(hydroxymethyl)phenyl]-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione is sourced from PubChem (CID 4897514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).