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

C22H21N3O4 — CID 1084718

IUPAC6-(2,5-dimethoxyphenyl)-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione
SMILESCOc1ccc(OC)c(-n2cc3c(c2-c2ccccc2)c(=O)n(C)c(=O)n3C)c1
InChIInChI=1S/C22H21N3O4/c1-23-17-13-25(16-12-15(28-3)10-11-18(16)29-4)20(14-8-6-5-7-9-14)19(17)21(26)24(2)22(23)27/h5-13H,1-4H3
InChIKeyFSDWIQBGQVYRII-UHFFFAOYSA-N
MW391.43 g/mol
LogP2.71
Rot. Bonds4

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

6-(2,5-dimethoxyphenyl)-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione (PubChem CID 1084718) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is 6-(2,5-dimethoxyphenyl)-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(2,5-dimethoxyphenyl)-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione
PubChem CID1084718
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Name6-(2,5-dimethoxyphenyl)-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione
SMILESCOc1ccc(OC)c(-n2cc3c(c2-c2ccccc2)c(=O)n(C)c(=O)n3C)c1
InChIInChI=1S/C22H21N3O4/c1-23-17-13-25(16-12-15(28-3)10-11-18(16)29-4)20(14-8-6-5-7-9-14)19(17)21(26)24(2)22(23)27/h5-13H,1-4H3
InChIKeyFSDWIQBGQVYRII-UHFFFAOYSA-N
XLogP2.71
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dimethoxyphenyl)-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione?
The IUPAC name of 6-(2,5-dimethoxyphenyl)-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione (CID 1084718) is 6-(2,5-dimethoxyphenyl)-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-(2,5-dimethoxyphenyl)-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-(2,5-dimethoxyphenyl)-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione is COc1ccc(OC)c(-n2cc3c(c2-c2ccccc2)c(=O)n(C)c(=O)n3C)c1.
What is the InChIKey of 6-(2,5-dimethoxyphenyl)-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione?
The InChIKey is FSDWIQBGQVYRII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-23-17-13-25(16-12-15(28-3)10-11-18(16)29-4)20(14-8-6-5-7-9-14)19(17)21(26)24(2)22(23)27/h5-13H,1-4H3.
What are the key properties of 6-(2,5-dimethoxyphenyl)-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione?
6-(2,5-dimethoxyphenyl)-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione has a molecular weight of 391.43 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-dimethoxyphenyl)-1,3-dimethyl-5-phenylpyrrolo[3,4-d]pyrimidine-2,4-dione is sourced from PubChem (CID 1084718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).