1-methyl-4-phenyl-6-(2-phenylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

C21H21N3O2 — CID 3532137

IUPAC1-methyl-4-phenyl-6-(2-phenylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCN1C(=O)NC(c2ccccc2)C2=C1CN(CCc1ccccc1)C2=O
InChIInChI=1S/C21H21N3O2/c1-23-17-14-24(13-12-15-8-4-2-5-9-15)20(25)18(17)19(22-21(23)26)16-10-6-3-7-11-16/h2-11,19H,12-14H2,1H3,(H,22,26)
InChIKeyXSQFNYWMOPXMRG-UHFFFAOYSA-N
MW347.42 g/mol
LogP2.72
Rot. Bonds4

About 1-methyl-4-phenyl-6-(2-phenylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

1-methyl-4-phenyl-6-(2-phenylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 3532137) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 1-methyl-4-phenyl-6-(2-phenylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

Compound Name1-methyl-4-phenyl-6-(2-phenylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
PubChem CID3532137
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name1-methyl-4-phenyl-6-(2-phenylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCN1C(=O)NC(c2ccccc2)C2=C1CN(CCc1ccccc1)C2=O
InChIInChI=1S/C21H21N3O2/c1-23-17-14-24(13-12-15-8-4-2-5-9-15)20(25)18(17)19(22-21(23)26)16-10-6-3-7-11-16/h2-11,19H,12-14H2,1H3,(H,22,26)
InChIKeyXSQFNYWMOPXMRG-UHFFFAOYSA-N
XLogP2.72
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-phenyl-6-(2-phenylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The IUPAC name of 1-methyl-4-phenyl-6-(2-phenylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (CID 3532137) is 1-methyl-4-phenyl-6-(2-phenylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.
What is the SMILES notation for 1-methyl-4-phenyl-6-(2-phenylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The canonical SMILES for 1-methyl-4-phenyl-6-(2-phenylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is CN1C(=O)NC(c2ccccc2)C2=C1CN(CCc1ccccc1)C2=O.
What is the InChIKey of 1-methyl-4-phenyl-6-(2-phenylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The InChIKey is XSQFNYWMOPXMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-23-17-14-24(13-12-15-8-4-2-5-9-15)20(25)18(17)19(22-21(23)26)16-10-6-3-7-11-16/h2-11,19H,12-14H2,1H3,(H,22,26).
What are the key properties of 1-methyl-4-phenyl-6-(2-phenylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
1-methyl-4-phenyl-6-(2-phenylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 347.42 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-phenyl-6-(2-phenylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 3532137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).