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

C13H13N3O2 — CID 52952667

IUPAC2-(4-methylpyrimidin-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCc1ccnc(N2C(=O)C3CC=CCC3C2=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/h2-3,6-7,9-10H,4-5H2,1H3
InChIKeyYXLJZQJXDXJCPD-UHFFFAOYSA-N
MW243.27 g/mol
LogP1.24
Rot. Bonds1

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

2-(4-methylpyrimidin-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 52952667) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is 2-(4-methylpyrimidin-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(4-methylpyrimidin-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID52952667
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC Name2-(4-methylpyrimidin-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCc1ccnc(N2C(=O)C3CC=CCC3C2=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/h2-3,6-7,9-10H,4-5H2,1H3
InChIKeyYXLJZQJXDXJCPD-UHFFFAOYSA-N
XLogP1.24
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 ≤ 51.24
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

N-[4-{4-(2-pyrimidinyl)-1-piperazinyl}butyl]-4-cyclohexene-1,2-dicarboximide hydrochloride
CID 15592392
2-(4,6-Dimethyl-pyrimidin-2-yl)-5-methyl-3a,4,7,7a-tetrahydro-isoindole-1,3-dione
CID 648029
[1-(4-Methyl-2-pyrimidinyl)-4-piperidyl](1-pyrrolidinyl)methanone
CID 53010000
[(S)-3-cyclohexen-1-yl](2,4,6-triaza-2-indanyl)methanone
CID 97414988
2-[2-Oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 17425172
1-(2,2-Dipropylpyrrolidin-1-yl)-3-(2-methylpyrimidin-4-yl)propan-1-one
CID 136558509
2-[4-(4-Pyrimidin-2-ylpiperazin-1-yl)butyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 15592391
5-methyl-2-(pyrimidin-2-yl)-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione
CID 3151042
2-(4-Methylpyrimidin-2-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione
CID 52950943
4-(Fluoromethyl)-1-[1-(4-methylpyrimidin-2-yl)piperidin-4-yl]pyrrolidin-2-one
CID 126899798
4-Ethenyl-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-2-one
CID 168686682
4-(2-Pyrimidinyl)-4-azatricyclo[5.2.1.0~2,6~]dec-8-ene-3,5-dione
CID 2856610

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpyrimidin-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-(4-methylpyrimidin-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 52952667) is 2-(4-methylpyrimidin-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-(4-methylpyrimidin-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-(4-methylpyrimidin-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is Cc1ccnc(N2C(=O)C3CC=CCC3C2=O)n1.
What is the InChIKey of 2-(4-methylpyrimidin-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is YXLJZQJXDXJCPD-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/h2-3,6-7,9-10H,4-5H2,1H3.
What are the key properties of 2-(4-methylpyrimidin-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-(4-methylpyrimidin-2-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 243.27 g/mol, XLogP of 1.24, 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)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 52952667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).