2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2-azaspiro[4.6]undecane-1,3-dione

C22H33N5O2 — CID 12840714

IUPAC2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2-azaspiro[4.6]undecane-1,3-dione
SMILESO=C1CC2(CCCCCC2)C(=O)N1CCCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C22H33N5O2/c28-19-18-22(8-3-1-2-4-9-22)20(29)27(19)13-6-5-12-25-14-16-26(17-15-25)21-23-10-7-11-24-21/h7,10-11H,1-6,8-9,12-18H2
InChIKeyBDAOTIGDMBHTFV-UHFFFAOYSA-N
MW399.54 g/mol
LogP2.48
Rot. Bonds6

About 2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2-azaspiro[4.6]undecane-1,3-dione

2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2-azaspiro[4.6]undecane-1,3-dione (PubChem CID 12840714) has the molecular formula C22H33N5O2 and a molecular weight of 399.54 g/mol. Its IUPAC name is 2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2-azaspiro[4.6]undecane-1,3-dione.

Molecular Properties

Compound Name2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2-azaspiro[4.6]undecane-1,3-dione
PubChem CID12840714
Molecular FormulaC22H33N5O2
Molecular Weight399.54 g/mol
Exact Mass399.26
IUPAC Name2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2-azaspiro[4.6]undecane-1,3-dione
SMILESO=C1CC2(CCCCCC2)C(=O)N1CCCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C22H33N5O2/c28-19-18-22(8-3-1-2-4-9-22)20(29)27(19)13-6-5-12-25-14-16-26(17-15-25)21-23-10-7-11-24-21/h7,10-11H,1-6,8-9,12-18H2
InChIKeyBDAOTIGDMBHTFV-UHFFFAOYSA-N
XLogP2.48
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 52.48
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[4.6]undecane-1,3-dione?
The IUPAC name of 2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2-azaspiro[4.6]undecane-1,3-dione (CID 12840714) is 2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2-azaspiro[4.6]undecane-1,3-dione.
What is the SMILES notation for 2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2-azaspiro[4.6]undecane-1,3-dione?
The canonical SMILES for 2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2-azaspiro[4.6]undecane-1,3-dione is O=C1CC2(CCCCCC2)C(=O)N1CCCCN1CCN(c2ncccn2)CC1.
What is the InChIKey of 2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2-azaspiro[4.6]undecane-1,3-dione?
The InChIKey is BDAOTIGDMBHTFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O2/c28-19-18-22(8-3-1-2-4-9-22)20(29)27(19)13-6-5-12-25-14-16-26(17-15-25)21-23-10-7-11-24-21/h7,10-11H,1-6,8-9,12-18H2.
What are the key properties of 2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2-azaspiro[4.6]undecane-1,3-dione?
2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2-azaspiro[4.6]undecane-1,3-dione has a molecular weight of 399.54 g/mol, XLogP of 2.48, 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[4.6]undecane-1,3-dione is sourced from PubChem (CID 12840714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).