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

C15H17N3O2 — CID 1091342

IUPAC(3aS,7aR)-2-(4,6-dimethylpyrimidin-2-yl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC1=CC[C@H]2C(=O)N(c3nc(C)cc(C)n3)C(=O)[C@H]2C1
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/t11-,12+/m1/s1
InChIKeyYTMNPSARPCTMBM-NEPJUHHUSA-N
MW271.32 g/mol
LogP1.94
Rot. Bonds1

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

(3aS,7aR)-2-(4,6-dimethylpyrimidin-2-yl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 1091342) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is (3aS,7aR)-2-(4,6-dimethylpyrimidin-2-yl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aR)-2-(4,6-dimethylpyrimidin-2-yl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID1091342
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Name(3aS,7aR)-2-(4,6-dimethylpyrimidin-2-yl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC1=CC[C@H]2C(=O)N(c3nc(C)cc(C)n3)C(=O)[C@H]2C1
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/t11-,12+/m1/s1
InChIKeyYTMNPSARPCTMBM-NEPJUHHUSA-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

CID 2958025
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CID 2955049
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CID 2956118
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CID 648029
CID 648029
CID 52950947
CID 52950947
CID 52952667
CID 52952667
CID 2931977
CID 2931977
CID 110259285
CID 110259285
CID 89658540
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CID 141092546
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Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-2-(4,6-dimethylpyrimidin-2-yl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,7aR)-2-(4,6-dimethylpyrimidin-2-yl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 1091342) is (3aS,7aR)-2-(4,6-dimethylpyrimidin-2-yl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,7aR)-2-(4,6-dimethylpyrimidin-2-yl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,7aR)-2-(4,6-dimethylpyrimidin-2-yl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CC1=CC[C@H]2C(=O)N(c3nc(C)cc(C)n3)C(=O)[C@H]2C1.
What is the InChIKey of (3aS,7aR)-2-(4,6-dimethylpyrimidin-2-yl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is YTMNPSARPCTMBM-NEPJUHHUSA-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/t11-,12+/m1/s1.
What are the key properties of (3aS,7aR)-2-(4,6-dimethylpyrimidin-2-yl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,7aR)-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 (3aS,7aR)-2-(4,6-dimethylpyrimidin-2-yl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 1091342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).