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

C13H13N3O2 — CID 799576

IUPAC(3aS,7aR)-5-methyl-2-pyrimidin-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC1=CC[C@H]2C(=O)N(c3ncccn3)C(=O)[C@H]2C1
InChIInChI=1S/C13H13N3O2/c1-8-3-4-9-10(7-8)12(18)16(11(9)17)13-14-5-2-6-15-13/h2-3,5-6,9-10H,4,7H2,1H3/t9-,10+/m1/s1
InChIKeyTYZQUGZRFPQBJZ-ZJUUUORDSA-N
MW243.27 g/mol
LogP1.32
Rot. Bonds1

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

(3aS,7aR)-5-methyl-2-pyrimidin-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 799576) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is (3aS,7aR)-5-methyl-2-pyrimidin-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aR)-5-methyl-2-pyrimidin-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID799576
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC Name(3aS,7aR)-5-methyl-2-pyrimidin-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC1=CC[C@H]2C(=O)N(c3ncccn3)C(=O)[C@H]2C1
InChIInChI=1S/C13H13N3O2/c1-8-3-4-9-10(7-8)12(18)16(11(9)17)13-14-5-2-6-15-13/h2-3,5-6,9-10H,4,7H2,1H3/t9-,10+/m1/s1
InChIKeyTYZQUGZRFPQBJZ-ZJUUUORDSA-N
XLogP1.32
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 ≤ 51.32
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 (3aS,7aR)-5-methyl-2-pyrimidin-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione with MolForge

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Related Compounds

2-pyrimidin-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23965140
(3aS,7aS)-5-methyl-2-(6-methyl-2-pyridinyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98336403
(3aR,7aR)-2-(3,5-dichlorophenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 6924979
2-(4-chlorophenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 19166338
(3aS,7aR)-2-(3,4-dichlorophenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 6991136
(3aR,7aR)-5-methyl-2-(4-phenoxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 745681
5-methyl-2-(4-phenoxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 3098059
(3aS,7aS)-2-(4-acetylphenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 692901
5-methyl-2-(4-propylphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 2732200
(3aR,7aS)-2-(2,4-difluorophenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 6922506
(3aS,7aR)-2-(4-bromo-2-methylphenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 897352
(3aS,7aR)-2-benzyl-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 739301

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-5-methyl-2-pyrimidin-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,7aR)-5-methyl-2-pyrimidin-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 799576) is (3aS,7aR)-5-methyl-2-pyrimidin-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,7aR)-5-methyl-2-pyrimidin-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,7aR)-5-methyl-2-pyrimidin-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CC1=CC[C@H]2C(=O)N(c3ncccn3)C(=O)[C@H]2C1.
What is the InChIKey of (3aS,7aR)-5-methyl-2-pyrimidin-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is TYZQUGZRFPQBJZ-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H13N3O2/c1-8-3-4-9-10(7-8)12(18)16(11(9)17)13-14-5-2-6-15-13/h2-3,5-6,9-10H,4,7H2,1H3/t9-,10+/m1/s1.
What are the key properties of (3aS,7aR)-5-methyl-2-pyrimidin-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,7aR)-5-methyl-2-pyrimidin-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 243.27 g/mol, XLogP of 1.32, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-5-methyl-2-pyrimidin-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 799576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).