2-[4-(4-pyrimidin-2-ylpiperidin-1-yl)butyl]isoindole-1,3-dione

C21H24N4O2 — CID 20718041

IUPAC2-[4-(4-pyrimidin-2-ylpiperidin-1-yl)butyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCN1CCC(c2ncccn2)CC1
InChIInChI=1S/C21H24N4O2/c26-20-17-6-1-2-7-18(17)21(27)25(20)13-4-3-12-24-14-8-16(9-15-24)19-22-10-5-11-23-19/h1-2,5-7,10-11,16H,3-4,8-9,12-15H2
InChIKeyYGZJNYFOAWMPNO-UHFFFAOYSA-N
MW364.45 g/mol
LogP2.73
Rot. Bonds6

About 2-[4-(4-pyrimidin-2-ylpiperidin-1-yl)butyl]isoindole-1,3-dione

2-[4-(4-pyrimidin-2-ylpiperidin-1-yl)butyl]isoindole-1,3-dione (PubChem CID 20718041) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is 2-[4-(4-pyrimidin-2-ylpiperidin-1-yl)butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-(4-pyrimidin-2-ylpiperidin-1-yl)butyl]isoindole-1,3-dione
PubChem CID20718041
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC Name2-[4-(4-pyrimidin-2-ylpiperidin-1-yl)butyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCN1CCC(c2ncccn2)CC1
InChIInChI=1S/C21H24N4O2/c26-20-17-6-1-2-7-18(17)21(27)25(20)13-4-3-12-24-14-8-16(9-15-24)19-22-10-5-11-23-19/h1-2,5-7,10-11,16H,3-4,8-9,12-15H2
InChIKeyYGZJNYFOAWMPNO-UHFFFAOYSA-N
XLogP2.73
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(4-benzoylpiperidin-1-yl)butyl]isoindole-1,3-dione
CID 16609140
2-(3-pyrrolidin-1-ylpropyl)isoindole-1,3-dione
CID 12612173
2-[3-[4-(4-cyclopropyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]propyl]isoindole-1,3-dione
CID 90542998
2-[4-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]isoindole-1,3-dione
CID 67551830
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-[3-(3-fluoropyrrolidin-1-yl)propyl]isoindole-1,3-dione
CID 175208589
2-[4-[3-(hydroxymethyl)pyrrolidin-1-yl]butyl]isoindole-1,3-dione
CID 111442706
2-(12-morpholin-4-yldodecyl)isoindole-1,3-dione
CID 56974133
3-chloro-4-[3-(4-pyridin-2-ylpiperidin-1-yl)propyl]-1,4-benzoxazepin-5-one
CID 18327977
2-(4-pyrimidin-2-ylbutyl)isoindole-1,3-dione
CID 70480156
2-[4-[4-(2,4-dimethoxyphenyl)piperidin-1-yl]butyl]isoindole-1,3-dione
CID 67551931
2-[4-(1,3-dihydroisoindol-2-yl)butyl]isoindole-1,3-dione
CID 127052466

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-pyrimidin-2-ylpiperidin-1-yl)butyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-(4-pyrimidin-2-ylpiperidin-1-yl)butyl]isoindole-1,3-dione (CID 20718041) is 2-[4-(4-pyrimidin-2-ylpiperidin-1-yl)butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-(4-pyrimidin-2-ylpiperidin-1-yl)butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-(4-pyrimidin-2-ylpiperidin-1-yl)butyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCCN1CCC(c2ncccn2)CC1.
What is the InChIKey of 2-[4-(4-pyrimidin-2-ylpiperidin-1-yl)butyl]isoindole-1,3-dione?
The InChIKey is YGZJNYFOAWMPNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2/c26-20-17-6-1-2-7-18(17)21(27)25(20)13-4-3-12-24-14-8-16(9-15-24)19-22-10-5-11-23-19/h1-2,5-7,10-11,16H,3-4,8-9,12-15H2.
What are the key properties of 2-[4-(4-pyrimidin-2-ylpiperidin-1-yl)butyl]isoindole-1,3-dione?
2-[4-(4-pyrimidin-2-ylpiperidin-1-yl)butyl]isoindole-1,3-dione has a molecular weight of 364.45 g/mol, XLogP of 2.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-pyrimidin-2-ylpiperidin-1-yl)butyl]isoindole-1,3-dione is sourced from PubChem (CID 20718041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).