2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2-azaspiro[4.5]decane-1,3-dione

C21H31N5O2 — CID 12840712

IUPAC2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2-azaspiro[4.5]decane-1,3-dione
SMILESO=C1CC2(CCCCC2)C(=O)N1CCCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C21H31N5O2/c27-18-17-21(7-2-1-3-8-21)19(28)26(18)12-5-4-11-24-13-15-25(16-14-24)20-22-9-6-10-23-20/h6,9-10H,1-5,7-8,11-17H2
InChIKeyLEICRNXJPOAILJ-UHFFFAOYSA-N
MW385.51 g/mol
LogP2.09
Rot. Bonds6

About 2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2-azaspiro[4.5]decane-1,3-dione

2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2-azaspiro[4.5]decane-1,3-dione (PubChem CID 12840712) has the molecular formula C21H31N5O2 and a molecular weight of 385.51 g/mol. Its IUPAC name is 2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2-azaspiro[4.5]decane-1,3-dione.

Molecular Properties

Compound Name2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2-azaspiro[4.5]decane-1,3-dione
PubChem CID12840712
Molecular FormulaC21H31N5O2
Molecular Weight385.51 g/mol
Exact Mass385.25
IUPAC Name2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2-azaspiro[4.5]decane-1,3-dione
SMILESO=C1CC2(CCCCC2)C(=O)N1CCCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C21H31N5O2/c27-18-17-21(7-2-1-3-8-21)19(28)26(18)12-5-4-11-24-13-15-25(16-14-24)20-22-9-6-10-23-20/h6,9-10H,1-5,7-8,11-17H2
InChIKeyLEICRNXJPOAILJ-UHFFFAOYSA-N
XLogP2.09
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2-azaspiro[4.5]decane-1,3-dione?
The IUPAC name of 2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2-azaspiro[4.5]decane-1,3-dione (CID 12840712) is 2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2-azaspiro[4.5]decane-1,3-dione.
What is the SMILES notation for 2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2-azaspiro[4.5]decane-1,3-dione?
The canonical SMILES for 2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2-azaspiro[4.5]decane-1,3-dione is O=C1CC2(CCCCC2)C(=O)N1CCCCN1CCN(c2ncccn2)CC1.
What is the InChIKey of 2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2-azaspiro[4.5]decane-1,3-dione?
The InChIKey is LEICRNXJPOAILJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O2/c27-18-17-21(7-2-1-3-8-21)19(28)26(18)12-5-4-11-24-13-15-25(16-14-24)20-22-9-6-10-23-20/h6,9-10H,1-5,7-8,11-17H2.
What are the key properties of 2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2-azaspiro[4.5]decane-1,3-dione?
2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2-azaspiro[4.5]decane-1,3-dione has a molecular weight of 385.51 g/mol, XLogP of 2.09, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2-azaspiro[4.5]decane-1,3-dione is sourced from PubChem (CID 12840712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).