6-(3-methoxyphenyl)-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione

C21H19N3O3 — CID 665352

IUPAC6-(3-methoxyphenyl)-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione
SMILESCOc1cccc(-n2cc3c(c2-c2ccccc2)c(=O)n(C)c(=O)n3C)c1
InChIInChI=1S/C21H19N3O3/c1-22-17-13-24(15-10-7-11-16(12-15)27-3)19(14-8-5-4-6-9-14)18(17)20(25)23(2)21(22)26/h4-13H,1-3H3
InChIKeyJPAWQFULSSSDRM-UHFFFAOYSA-N
MW361.40 g/mol
LogP2.70
Rot. Bonds3

About 6-(3-methoxyphenyl)-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione

6-(3-methoxyphenyl)-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione (PubChem CID 665352) has the molecular formula C21H19N3O3 and a molecular weight of 361.40 g/mol. Its IUPAC name is 6-(3-methoxyphenyl)-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(3-methoxyphenyl)-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione
PubChem CID665352
Molecular FormulaC21H19N3O3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC Name6-(3-methoxyphenyl)-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione
SMILESCOc1cccc(-n2cc3c(c2-c2ccccc2)c(=O)n(C)c(=O)n3C)c1
InChIInChI=1S/C21H19N3O3/c1-22-17-13-24(15-10-7-11-16(12-15)27-3)19(14-8-5-4-6-9-14)18(17)20(25)23(2)21(22)26/h4-13H,1-3H3
InChIKeyJPAWQFULSSSDRM-UHFFFAOYSA-N
XLogP2.70
TPSA58.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(3-methoxyphenyl)-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione?
The IUPAC name of 6-(3-methoxyphenyl)-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione (CID 665352) is 6-(3-methoxyphenyl)-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-(3-methoxyphenyl)-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-(3-methoxyphenyl)-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione is COc1cccc(-n2cc3c(c2-c2ccccc2)c(=O)n(C)c(=O)n3C)c1.
What is the InChIKey of 6-(3-methoxyphenyl)-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione?
The InChIKey is JPAWQFULSSSDRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3/c1-22-17-13-24(15-10-7-11-16(12-15)27-3)19(14-8-5-4-6-9-14)18(17)20(25)23(2)21(22)26/h4-13H,1-3H3.
What are the key properties of 6-(3-methoxyphenyl)-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione?
6-(3-methoxyphenyl)-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione has a molecular weight of 361.40 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methoxyphenyl)-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione is sourced from PubChem (CID 665352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).