2-[3-(2-methylpyrimidin-4-yl)phenyl]isoindole-1,3-dione

C19H13N3O2 — CID 168516996

IUPAC2-[3-(2-methylpyrimidin-4-yl)phenyl]isoindole-1,3-dione
SMILESCc1nccc(-c2cccc(N3C(=O)c4ccccc4C3=O)c2)n1
InChIInChI=1S/C19H13N3O2/c1-12-20-10-9-17(21-12)13-5-4-6-14(11-13)22-18(23)15-7-2-3-8-16(15)19(22)24/h2-11H,1H3
InChIKeyNXWYHEUNJLRPSX-UHFFFAOYSA-N
MW315.33 g/mol
LogP3.25
Rot. Bonds2

About 2-[3-(2-methylpyrimidin-4-yl)phenyl]isoindole-1,3-dione

2-[3-(2-methylpyrimidin-4-yl)phenyl]isoindole-1,3-dione (PubChem CID 168516996) has the molecular formula C19H13N3O2 and a molecular weight of 315.33 g/mol. Its IUPAC name is 2-[3-(2-methylpyrimidin-4-yl)phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-(2-methylpyrimidin-4-yl)phenyl]isoindole-1,3-dione
PubChem CID168516996
Molecular FormulaC19H13N3O2
Molecular Weight315.33 g/mol
Exact Mass315.10
IUPAC Name2-[3-(2-methylpyrimidin-4-yl)phenyl]isoindole-1,3-dione
SMILESCc1nccc(-c2cccc(N3C(=O)c4ccccc4C3=O)c2)n1
InChIInChI=1S/C19H13N3O2/c1-12-20-10-9-17(21-12)13-5-4-6-14(11-13)22-18(23)15-7-2-3-8-16(15)19(22)24/h2-11H,1H3
InChIKeyNXWYHEUNJLRPSX-UHFFFAOYSA-N
XLogP3.25
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[3-(2-methylpyrimidin-4-yl)phenyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-(2-methylpyrimidin-4-yl)phenyl]isoindole-1,3-dione (CID 168516996) is 2-[3-(2-methylpyrimidin-4-yl)phenyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-(2-methylpyrimidin-4-yl)phenyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-(2-methylpyrimidin-4-yl)phenyl]isoindole-1,3-dione is Cc1nccc(-c2cccc(N3C(=O)c4ccccc4C3=O)c2)n1.
What is the InChIKey of 2-[3-(2-methylpyrimidin-4-yl)phenyl]isoindole-1,3-dione?
The InChIKey is NXWYHEUNJLRPSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N3O2/c1-12-20-10-9-17(21-12)13-5-4-6-14(11-13)22-18(23)15-7-2-3-8-16(15)19(22)24/h2-11H,1H3.
What are the key properties of 2-[3-(2-methylpyrimidin-4-yl)phenyl]isoindole-1,3-dione?
2-[3-(2-methylpyrimidin-4-yl)phenyl]isoindole-1,3-dione has a molecular weight of 315.33 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methylpyrimidin-4-yl)phenyl]isoindole-1,3-dione is sourced from PubChem (CID 168516996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).