1,3-dimethyl-5-phenyl-6-(2-phenylethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione

C22H21N3O2 — CID 2047685

IUPAC1,3-dimethyl-5-phenyl-6-(2-phenylethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(-c3ccccc3)n(CCc3ccccc3)cc2n(C)c1=O
InChIInChI=1S/C22H21N3O2/c1-23-18-15-25(14-13-16-9-5-3-6-10-16)20(17-11-7-4-8-12-17)19(18)21(26)24(2)22(23)27/h3-12,15H,13-14H2,1-2H3
InChIKeyIOBPHVRLTHSLBE-UHFFFAOYSA-N
MW359.43 g/mol
LogP2.95
Rot. Bonds4

About 1,3-dimethyl-5-phenyl-6-(2-phenylethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione

1,3-dimethyl-5-phenyl-6-(2-phenylethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione (PubChem CID 2047685) has the molecular formula C22H21N3O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is 1,3-dimethyl-5-phenyl-6-(2-phenylethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3-dimethyl-5-phenyl-6-(2-phenylethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione
PubChem CID2047685
Molecular FormulaC22H21N3O2
Molecular Weight359.43 g/mol
Exact Mass359.16
IUPAC Name1,3-dimethyl-5-phenyl-6-(2-phenylethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(-c3ccccc3)n(CCc3ccccc3)cc2n(C)c1=O
InChIInChI=1S/C22H21N3O2/c1-23-18-15-25(14-13-16-9-5-3-6-10-16)20(17-11-7-4-8-12-17)19(18)21(26)24(2)22(23)27/h3-12,15H,13-14H2,1-2H3
InChIKeyIOBPHVRLTHSLBE-UHFFFAOYSA-N
XLogP2.95
TPSA48.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-phenyl-6-(2-phenylethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione?
The IUPAC name of 1,3-dimethyl-5-phenyl-6-(2-phenylethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione (CID 2047685) is 1,3-dimethyl-5-phenyl-6-(2-phenylethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1,3-dimethyl-5-phenyl-6-(2-phenylethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione?
The canonical SMILES for 1,3-dimethyl-5-phenyl-6-(2-phenylethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione is Cn1c(=O)c2c(-c3ccccc3)n(CCc3ccccc3)cc2n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-5-phenyl-6-(2-phenylethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione?
The InChIKey is IOBPHVRLTHSLBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2/c1-23-18-15-25(14-13-16-9-5-3-6-10-16)20(17-11-7-4-8-12-17)19(18)21(26)24(2)22(23)27/h3-12,15H,13-14H2,1-2H3.
What are the key properties of 1,3-dimethyl-5-phenyl-6-(2-phenylethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione?
1,3-dimethyl-5-phenyl-6-(2-phenylethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione has a molecular weight of 359.43 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-phenyl-6-(2-phenylethyl)pyrrolo[3,4-d]pyrimidine-2,4-dione is sourced from PubChem (CID 2047685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).