2-(4,6-dimethylpyrimidin-2-yl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C15H17N3O2 — CID 648029

IUPAC2-(4,6-dimethylpyrimidin-2-yl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC1=CCC2C(=O)N(c3nc(C)cc(C)n3)C(=O)C2C1
InChIInChI=1S/C15H17N3O2/c1-8-4-5-11-12(6-8)14(20)18(13(11)19)15-16-9(2)7-10(3)17-15/h4,7,11-12H,5-6H2,1-3H3
InChIKeyYTMNPSARPCTMBM-UHFFFAOYSA-N
MW271.32 g/mol
LogP1.94
Rot. Bonds1

About 2-(4,6-dimethylpyrimidin-2-yl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

2-(4,6-dimethylpyrimidin-2-yl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 648029) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is 2-(4,6-dimethylpyrimidin-2-yl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(4,6-dimethylpyrimidin-2-yl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID648029
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Name2-(4,6-dimethylpyrimidin-2-yl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC1=CCC2C(=O)N(c3nc(C)cc(C)n3)C(=O)C2C1
InChIInChI=1S/C15H17N3O2/c1-8-4-5-11-12(6-8)14(20)18(13(11)19)15-16-9(2)7-10(3)17-15/h4,7,11-12H,5-6H2,1-3H3
InChIKeyYTMNPSARPCTMBM-UHFFFAOYSA-N
XLogP1.94
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 51.94
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'}

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Related Compounds

1-(4,6-Dimethyl-2-pyrimidinyl)-3-methyl-4-(4-methylbenzyl)-2,5-pyrrolidinedione
CID 2958025
1-(4,6-Dimethylpyrimidin-2-yl)-3-(1-phenylethyl)pyrrolidine-2,5-dione
CID 2955049
3-(3,5-Dimethyl-benzyl)-1-(4,6-dimethyl-pyrimidin-2-yl)-pyrrolidine-2,5-dione
CID 644997
3-Benzyl-1-(4,6-dimethylpyrimidin-2-yl)pyrrolidine-2,5-dione
CID 2956118
2-(4,6-Dimethylpyrimidin-2-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 52950947
2-(4-Methylpyrimidin-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 52952667
N-(4,6-dimethylpyrimidin-2-yl)-2-(1,3-dioxooctahydro-2H-isoindol-2-yl)acetamide
CID 2931977
2-Cyclohexyl-1-[3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]ethanone
CID 110259285
N-acetyl-N-(4-methyl-6-propan-2-ylpyrimidin-2-yl)acetamide
CID 89658540
2-(4,6-Dimethylpyrimidin-2-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione
CID 141092546
2-(4,6-Dimethylpyrimidin-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 141094796
2-(4-Chloro-6-methylpyrimidin-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 150051424

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 648029) is 2-(4,6-dimethylpyrimidin-2-yl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-(4,6-dimethylpyrimidin-2-yl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-(4,6-dimethylpyrimidin-2-yl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CC1=CCC2C(=O)N(c3nc(C)cc(C)n3)C(=O)C2C1.
What is the InChIKey of 2-(4,6-dimethylpyrimidin-2-yl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is YTMNPSARPCTMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2/c1-8-4-5-11-12(6-8)14(20)18(13(11)19)15-16-9(2)7-10(3)17-15/h4,7,11-12H,5-6H2,1-3H3.
What are the key properties of 2-(4,6-dimethylpyrimidin-2-yl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-(4,6-dimethylpyrimidin-2-yl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 271.32 g/mol, XLogP of 1.94, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dimethylpyrimidin-2-yl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 648029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).