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

C21H21N3O3 — CID 4971480

IUPAC6-(4-ethoxyphenyl)-1-methyl-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCCOc1ccc(N2CC3=C(C2=O)C(c2ccccc2)NC(=O)N3C)cc1
InChIInChI=1S/C21H21N3O3/c1-3-27-16-11-9-15(10-12-16)24-13-17-18(20(24)25)19(22-21(26)23(17)2)14-7-5-4-6-8-14/h4-12,19H,3,13H2,1-2H3,(H,22,26)
InChIKeyWTESZRMOBMLVED-UHFFFAOYSA-N
MW363.42 g/mol
LogP3.08
Rot. Bonds4

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

6-(4-ethoxyphenyl)-1-methyl-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 4971480) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is 6-(4-ethoxyphenyl)-1-methyl-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

Compound Name6-(4-ethoxyphenyl)-1-methyl-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
PubChem CID4971480
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name6-(4-ethoxyphenyl)-1-methyl-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCCOc1ccc(N2CC3=C(C2=O)C(c2ccccc2)NC(=O)N3C)cc1
InChIInChI=1S/C21H21N3O3/c1-3-27-16-11-9-15(10-12-16)24-13-17-18(20(24)25)19(22-21(26)23(17)2)14-7-5-4-6-8-14/h4-12,19H,3,13H2,1-2H3,(H,22,26)
InChIKeyWTESZRMOBMLVED-UHFFFAOYSA-N
XLogP3.08
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(4-ethoxyphenyl)-1-methyl-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The IUPAC name of 6-(4-ethoxyphenyl)-1-methyl-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (CID 4971480) is 6-(4-ethoxyphenyl)-1-methyl-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.
What is the SMILES notation for 6-(4-ethoxyphenyl)-1-methyl-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The canonical SMILES for 6-(4-ethoxyphenyl)-1-methyl-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is CCOc1ccc(N2CC3=C(C2=O)C(c2ccccc2)NC(=O)N3C)cc1.
What is the InChIKey of 6-(4-ethoxyphenyl)-1-methyl-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The InChIKey is WTESZRMOBMLVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-3-27-16-11-9-15(10-12-16)24-13-17-18(20(24)25)19(22-21(26)23(17)2)14-7-5-4-6-8-14/h4-12,19H,3,13H2,1-2H3,(H,22,26).
What are the key properties of 6-(4-ethoxyphenyl)-1-methyl-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
6-(4-ethoxyphenyl)-1-methyl-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 363.42 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethoxyphenyl)-1-methyl-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 4971480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).