2-(4-methylpyrimidin-2-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione

C13H13N3O2 — CID 52950943

IUPAC2-(4-methylpyrimidin-2-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione
SMILESCc1ccnc(N2C(=O)C3=C(CCCC3)C2=O)n1
InChIInChI=1S/C13H13N3O2/c1-8-6-7-14-13(15-8)16-11(17)9-4-2-3-5-10(9)12(16)18/h6-7H,2-5H2,1H3
InChIKeyMLGCPKICMMEOFC-UHFFFAOYSA-N
MW243.27 g/mol
LogP1.53
Rot. Bonds1

About 2-(4-methylpyrimidin-2-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione

2-(4-methylpyrimidin-2-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione (PubChem CID 52950943) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is 2-(4-methylpyrimidin-2-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(4-methylpyrimidin-2-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione
PubChem CID52950943
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC Name2-(4-methylpyrimidin-2-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione
SMILESCc1ccnc(N2C(=O)C3=C(CCCC3)C2=O)n1
InChIInChI=1S/C13H13N3O2/c1-8-6-7-14-13(15-8)16-11(17)9-4-2-3-5-10(9)12(16)18/h6-7H,2-5H2,1H3
InChIKeyMLGCPKICMMEOFC-UHFFFAOYSA-N
XLogP1.53
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 51.53
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-(4-methylpyrimidin-2-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-(4-methylpyrimidin-2-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione (CID 52950943) is 2-(4-methylpyrimidin-2-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-(4-methylpyrimidin-2-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-(4-methylpyrimidin-2-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione is Cc1ccnc(N2C(=O)C3=C(CCCC3)C2=O)n1.
What is the InChIKey of 2-(4-methylpyrimidin-2-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione?
The InChIKey is MLGCPKICMMEOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2/c1-8-6-7-14-13(15-8)16-11(17)9-4-2-3-5-10(9)12(16)18/h6-7H,2-5H2,1H3.
What are the key properties of 2-(4-methylpyrimidin-2-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione?
2-(4-methylpyrimidin-2-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione has a molecular weight of 243.27 g/mol, XLogP of 1.53, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpyrimidin-2-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 52950943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).