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

C13H12ClN3O2 — CID 150051424

IUPAC2-(4-chloro-6-methylpyrimidin-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCc1cc(Cl)nc(N2C(=O)C3CC=CCC3C2=O)n1
InChIInChI=1S/C13H12ClN3O2/c1-7-6-10(14)16-13(15-7)17-11(18)8-4-2-3-5-9(8)12(17)19/h2-3,6,8-9H,4-5H2,1H3
InChIKeyDLKCSSFNIKXITR-UHFFFAOYSA-N
MW277.71 g/mol
LogP1.89
Rot. Bonds1

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

2-(4-chloro-6-methylpyrimidin-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 150051424) has the molecular formula C13H12ClN3O2 and a molecular weight of 277.71 g/mol. Its IUPAC name is 2-(4-chloro-6-methylpyrimidin-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(4-chloro-6-methylpyrimidin-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID150051424
Molecular FormulaC13H12ClN3O2
Molecular Weight277.71 g/mol
Exact Mass277.06
IUPAC Name2-(4-chloro-6-methylpyrimidin-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCc1cc(Cl)nc(N2C(=O)C3CC=CCC3C2=O)n1
InChIInChI=1S/C13H12ClN3O2/c1-7-6-10(14)16-13(15-7)17-11(18)8-4-2-3-5-9(8)12(17)19/h2-3,6,8-9H,4-5H2,1H3
InChIKeyDLKCSSFNIKXITR-UHFFFAOYSA-N
XLogP1.89
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.71
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(4-chloro-6-methylpyrimidin-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4,6-Dimethyl-pyrimidin-2-yl)-5-methyl-3a,4,7,7a-tetrahydro-isoindole-1,3-dione
CID 648029
2-(4-Methylpyrimidin-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 52952667
2-(4-Chloro-6-methylpyrimidin-2-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione
CID 141092545
2-(4,6-Dimethylpyrimidin-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 141094796
(3aR,7aS)-2-(4,6-dimethylpyrimidin-2-yl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 1091339
(3aS,7aS)-2-(4,6-dimethylpyrimidin-2-yl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 1091340
(3aR,7aR)-2-(4,6-dimethylpyrimidin-2-yl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 1091341
(3aS,7aR)-2-(4,6-dimethylpyrimidin-2-yl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 1091342
1-[(4-Chloro-6-methylpyrimidin-2-yl)methyl]-4-propylpyrrolidin-2-one
CID 104511618
N-(4-chloro-6-methylpyrimidin-2-yl)-2-cyclopent-2-en-1-ylacetamide
CID 108205681
N-(4-chloro-6-methylpyrimidin-2-yl)cyclohex-3-ene-1-carboxamide
CID 108205710
N-(4-chloro-6-methylpyrimidin-2-yl)cyclopent-3-ene-1-carboxamide
CID 108205903

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-6-methylpyrimidin-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-(4-chloro-6-methylpyrimidin-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 150051424) is 2-(4-chloro-6-methylpyrimidin-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-(4-chloro-6-methylpyrimidin-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-(4-chloro-6-methylpyrimidin-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is Cc1cc(Cl)nc(N2C(=O)C3CC=CCC3C2=O)n1.
What is the InChIKey of 2-(4-chloro-6-methylpyrimidin-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is DLKCSSFNIKXITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O2/c1-7-6-10(14)16-13(15-7)17-11(18)8-4-2-3-5-9(8)12(17)19/h2-3,6,8-9H,4-5H2,1H3.
What are the key properties of 2-(4-chloro-6-methylpyrimidin-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-(4-chloro-6-methylpyrimidin-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 277.71 g/mol, XLogP of 1.89, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-6-methylpyrimidin-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 150051424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).