2-(4-pyrimidin-2-ylbutyl)isoindole-1,3-dione

C16H15N3O2 — CID 70480156

IUPAC2-(4-pyrimidin-2-ylbutyl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCc1ncccn1
InChIInChI=1S/C16H15N3O2/c20-15-12-6-1-2-7-13(12)16(21)19(15)11-4-3-8-14-17-9-5-10-18-14/h1-2,5-7,9-10H,3-4,8,11H2
InChIKeyPTEGAFBNLRNPHR-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.10
Rot. Bonds5

About 2-(4-pyrimidin-2-ylbutyl)isoindole-1,3-dione

2-(4-pyrimidin-2-ylbutyl)isoindole-1,3-dione (PubChem CID 70480156) has the molecular formula C16H15N3O2 and a molecular weight of 281.31 g/mol. Its IUPAC name is 2-(4-pyrimidin-2-ylbutyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(4-pyrimidin-2-ylbutyl)isoindole-1,3-dione
PubChem CID70480156
Molecular FormulaC16H15N3O2
Molecular Weight281.31 g/mol
Exact Mass281.12
IUPAC Name2-(4-pyrimidin-2-ylbutyl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCc1ncccn1
InChIInChI=1S/C16H15N3O2/c20-15-12-6-1-2-7-13(12)16(21)19(15)11-4-3-8-14-17-9-5-10-18-14/h1-2,5-7,9-10H,3-4,8,11H2
InChIKeyPTEGAFBNLRNPHR-UHFFFAOYSA-N
XLogP2.10
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-(4-phenylbutyl)isoindole-1,3-dione
CID 10468831
2-(10-pyridin-3-yldecyl)isoindole-1,3-dione
CID 11394426
2-(4-pyrazol-1-ylbutyl)isoindole-1,3-dione
CID 14662143
2-(10-pyrazol-1-yldecyl)isoindole-1,3-dione
CID 14662149
2-[2-(2-amino-3-pyridinyl)ethyl]isoindole-1,3-dione;hydrochloride
CID 19079193
2-[6-(2H-triazol-4-yl)hexyl]isoindole-1,3-dione
CID 162717385
2-(4-hydroxybutyl)isoindole-1,3-dione;2-(3-hydroxypropyl)isoindole-1,3-dione
CID 21468228
2-(7-bromoheptyl)isoindole-1,3-dione;2-(8-bromooctyl)isoindole-1,3-dione
CID 19698937
tetrakis[4-(1,3-dioxoisoindol-2-yl)butyl]azanium
CID 10056713
CID 88976080
CID 88976080
2-hept-6-ynylisoindole-1,3-dione
CID 154098229

Frequently Asked Questions

What is the IUPAC name of 2-(4-pyrimidin-2-ylbutyl)isoindole-1,3-dione?
The IUPAC name of 2-(4-pyrimidin-2-ylbutyl)isoindole-1,3-dione (CID 70480156) is 2-(4-pyrimidin-2-ylbutyl)isoindole-1,3-dione.
What is the SMILES notation for 2-(4-pyrimidin-2-ylbutyl)isoindole-1,3-dione?
The canonical SMILES for 2-(4-pyrimidin-2-ylbutyl)isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCCc1ncccn1.
What is the InChIKey of 2-(4-pyrimidin-2-ylbutyl)isoindole-1,3-dione?
The InChIKey is PTEGAFBNLRNPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2/c20-15-12-6-1-2-7-13(12)16(21)19(15)11-4-3-8-14-17-9-5-10-18-14/h1-2,5-7,9-10H,3-4,8,11H2.
What are the key properties of 2-(4-pyrimidin-2-ylbutyl)isoindole-1,3-dione?
2-(4-pyrimidin-2-ylbutyl)isoindole-1,3-dione has a molecular weight of 281.31 g/mol, XLogP of 2.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-pyrimidin-2-ylbutyl)isoindole-1,3-dione is sourced from PubChem (CID 70480156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).