2-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]isoindole-1,3-dione

C16H12N4O3 — CID 90585397

IUPAC2-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]isoindole-1,3-dione
SMILESO=C(CN1C(=O)c2ccccc2C1=O)N1Cc2cncnc2C1
InChIInChI=1S/C16H12N4O3/c21-14(19-6-10-5-17-9-18-13(10)7-19)8-20-15(22)11-3-1-2-4-12(11)16(20)23/h1-5,9H,6-8H2
InChIKeyCBYLMROYRPIERU-UHFFFAOYSA-N
MW308.30 g/mol
LogP0.62
Rot. Bonds2

About 2-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]isoindole-1,3-dione

2-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]isoindole-1,3-dione (PubChem CID 90585397) has the molecular formula C16H12N4O3 and a molecular weight of 308.30 g/mol. Its IUPAC name is 2-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]isoindole-1,3-dione
PubChem CID90585397
Molecular FormulaC16H12N4O3
Molecular Weight308.30 g/mol
Exact Mass308.09
IUPAC Name2-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]isoindole-1,3-dione
SMILESO=C(CN1C(=O)c2ccccc2C1=O)N1Cc2cncnc2C1
InChIInChI=1S/C16H12N4O3/c21-14(19-6-10-5-17-9-18-13(10)7-19)8-20-15(22)11-3-1-2-4-12(11)16(20)23/h1-5,9H,6-8H2
InChIKeyCBYLMROYRPIERU-UHFFFAOYSA-N
XLogP0.62
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]isoindole-1,3-dione (CID 90585397) is 2-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]isoindole-1,3-dione is O=C(CN1C(=O)c2ccccc2C1=O)N1Cc2cncnc2C1.
What is the InChIKey of 2-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]isoindole-1,3-dione?
The InChIKey is CBYLMROYRPIERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O3/c21-14(19-6-10-5-17-9-18-13(10)7-19)8-20-15(22)11-3-1-2-4-12(11)16(20)23/h1-5,9H,6-8H2.
What are the key properties of 2-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]isoindole-1,3-dione?
2-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]isoindole-1,3-dione has a molecular weight of 308.30 g/mol, XLogP of 0.62, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]isoindole-1,3-dione is sourced from PubChem (CID 90585397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).