1-[4-(5-azaspiro[2.4]heptan-5-ylmethyl)phenyl]-4-piperazin-1-ylpyrimidin-2-one;formamide

C22H30N6O2 — CID 154650884

IUPAC1-[4-(5-azaspiro[2.4]heptan-5-ylmethyl)phenyl]-4-piperazin-1-ylpyrimidin-2-one;formamide
SMILESNC=O.O=c1nc(N2CCNCC2)ccn1-c1ccc(CN2CCC3(CC3)C2)cc1
InChIInChI=1S/C21H27N5O.CH3NO/c27-20-23-19(25-13-9-22-10-14-25)5-11-26(20)18-3-1-17(2-4-18)15-24-12-8-21(16-24)6-7-21;2-1-3/h1-5,11,22H,6-10,12-16H2;1H,(H2,2,3)
InChIKeyPIGDVKSNDXDMHH-UHFFFAOYSA-N
MW410.52 g/mol
LogP0.73
Rot. Bonds4

About 1-[4-(5-azaspiro[2.4]heptan-5-ylmethyl)phenyl]-4-piperazin-1-ylpyrimidin-2-one;formamide

1-[4-(5-azaspiro[2.4]heptan-5-ylmethyl)phenyl]-4-piperazin-1-ylpyrimidin-2-one;formamide (PubChem CID 154650884) has the molecular formula C22H30N6O2 and a molecular weight of 410.52 g/mol. Its IUPAC name is 1-[4-(5-azaspiro[2.4]heptan-5-ylmethyl)phenyl]-4-piperazin-1-ylpyrimidin-2-one;formamide.

Molecular Properties

Compound Name1-[4-(5-azaspiro[2.4]heptan-5-ylmethyl)phenyl]-4-piperazin-1-ylpyrimidin-2-one;formamide
PubChem CID154650884
Molecular FormulaC22H30N6O2
Molecular Weight410.52 g/mol
Exact Mass410.24
IUPAC Name1-[4-(5-azaspiro[2.4]heptan-5-ylmethyl)phenyl]-4-piperazin-1-ylpyrimidin-2-one;formamide
SMILESNC=O.O=c1nc(N2CCNCC2)ccn1-c1ccc(CN2CCC3(CC3)C2)cc1
InChIInChI=1S/C21H27N5O.CH3NO/c27-20-23-19(25-13-9-22-10-14-25)5-11-26(20)18-3-1-17(2-4-18)15-24-12-8-21(16-24)6-7-21;2-1-3/h1-5,11,22H,6-10,12-16H2;1H,(H2,2,3)
InChIKeyPIGDVKSNDXDMHH-UHFFFAOYSA-N
XLogP0.73
TPSA96.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-azaspiro[2.4]heptan-5-ylmethyl)phenyl]-4-piperazin-1-ylpyrimidin-2-one;formamide?
The IUPAC name of 1-[4-(5-azaspiro[2.4]heptan-5-ylmethyl)phenyl]-4-piperazin-1-ylpyrimidin-2-one;formamide (CID 154650884) is 1-[4-(5-azaspiro[2.4]heptan-5-ylmethyl)phenyl]-4-piperazin-1-ylpyrimidin-2-one;formamide.
What is the SMILES notation for 1-[4-(5-azaspiro[2.4]heptan-5-ylmethyl)phenyl]-4-piperazin-1-ylpyrimidin-2-one;formamide?
The canonical SMILES for 1-[4-(5-azaspiro[2.4]heptan-5-ylmethyl)phenyl]-4-piperazin-1-ylpyrimidin-2-one;formamide is NC=O.O=c1nc(N2CCNCC2)ccn1-c1ccc(CN2CCC3(CC3)C2)cc1.
What is the InChIKey of 1-[4-(5-azaspiro[2.4]heptan-5-ylmethyl)phenyl]-4-piperazin-1-ylpyrimidin-2-one;formamide?
The InChIKey is PIGDVKSNDXDMHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O.CH3NO/c27-20-23-19(25-13-9-22-10-14-25)5-11-26(20)18-3-1-17(2-4-18)15-24-12-8-21(16-24)6-7-21;2-1-3/h1-5,11,22H,6-10,12-16H2;1H,(H2,2,3).
What are the key properties of 1-[4-(5-azaspiro[2.4]heptan-5-ylmethyl)phenyl]-4-piperazin-1-ylpyrimidin-2-one;formamide?
1-[4-(5-azaspiro[2.4]heptan-5-ylmethyl)phenyl]-4-piperazin-1-ylpyrimidin-2-one;formamide has a molecular weight of 410.52 g/mol, XLogP of 0.73, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-azaspiro[2.4]heptan-5-ylmethyl)phenyl]-4-piperazin-1-ylpyrimidin-2-one;formamide is sourced from PubChem (CID 154650884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).