2-[(1R)-1-(3-pyrimidin-2-ylpyrazin-2-yl)ethyl]isoindole-1,3-dione

C18H13N5O2 — CID 175763137

IUPAC2-[(1R)-1-(3-pyrimidin-2-ylpyrazin-2-yl)ethyl]isoindole-1,3-dione
SMILESC[C@H](c1nccnc1-c1ncccn1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H13N5O2/c1-11(23-17(24)12-5-2-3-6-13(12)18(23)25)14-15(20-10-9-19-14)16-21-7-4-8-22-16/h2-11H,1H3/t11-/m1/s1
InChIKeyQYHYWEMGKUSMPX-LLVKDONJSA-N
MW331.34 g/mol
LogP2.29
Rot. Bonds3

About 2-[(1R)-1-(3-pyrimidin-2-ylpyrazin-2-yl)ethyl]isoindole-1,3-dione

2-[(1R)-1-(3-pyrimidin-2-ylpyrazin-2-yl)ethyl]isoindole-1,3-dione (PubChem CID 175763137) has the molecular formula C18H13N5O2 and a molecular weight of 331.34 g/mol. Its IUPAC name is 2-[(1R)-1-(3-pyrimidin-2-ylpyrazin-2-yl)ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(1R)-1-(3-pyrimidin-2-ylpyrazin-2-yl)ethyl]isoindole-1,3-dione
PubChem CID175763137
Molecular FormulaC18H13N5O2
Molecular Weight331.34 g/mol
Exact Mass331.11
IUPAC Name2-[(1R)-1-(3-pyrimidin-2-ylpyrazin-2-yl)ethyl]isoindole-1,3-dione
SMILESC[C@H](c1nccnc1-c1ncccn1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H13N5O2/c1-11(23-17(24)12-5-2-3-6-13(12)18(23)25)14-15(20-10-9-19-14)16-21-7-4-8-22-16/h2-11H,1H3/t11-/m1/s1
InChIKeyQYHYWEMGKUSMPX-LLVKDONJSA-N
XLogP2.29
TPSA88.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[(1R)-1-(3-pyrimidin-2-ylpyrazin-2-yl)ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[(1R)-1-(3-pyrimidin-2-ylpyrazin-2-yl)ethyl]isoindole-1,3-dione (CID 175763137) is 2-[(1R)-1-(3-pyrimidin-2-ylpyrazin-2-yl)ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(1R)-1-(3-pyrimidin-2-ylpyrazin-2-yl)ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(1R)-1-(3-pyrimidin-2-ylpyrazin-2-yl)ethyl]isoindole-1,3-dione is C[C@H](c1nccnc1-c1ncccn1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(1R)-1-(3-pyrimidin-2-ylpyrazin-2-yl)ethyl]isoindole-1,3-dione?
The InChIKey is QYHYWEMGKUSMPX-LLVKDONJSA-N. The full InChI is InChI=1S/C18H13N5O2/c1-11(23-17(24)12-5-2-3-6-13(12)18(23)25)14-15(20-10-9-19-14)16-21-7-4-8-22-16/h2-11H,1H3/t11-/m1/s1.
What are the key properties of 2-[(1R)-1-(3-pyrimidin-2-ylpyrazin-2-yl)ethyl]isoindole-1,3-dione?
2-[(1R)-1-(3-pyrimidin-2-ylpyrazin-2-yl)ethyl]isoindole-1,3-dione has a molecular weight of 331.34 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-(3-pyrimidin-2-ylpyrazin-2-yl)ethyl]isoindole-1,3-dione is sourced from PubChem (CID 175763137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).