3-propyl-4-(pyrimidin-2-ylmethyl)-1,4-diazaspiro[5.5]undecane

C17H28N4 — CID 64878189

IUPAC3-propyl-4-(pyrimidin-2-ylmethyl)-1,4-diazaspiro[5.5]undecane
SMILESCCCC1CNC2(CCCCC2)CN1Cc1ncccn1
InChIInChI=1S/C17H28N4/c1-2-7-15-12-20-17(8-4-3-5-9-17)14-21(15)13-16-18-10-6-11-19-16/h6,10-11,15,20H,2-5,7-9,12-14H2,1H3
InChIKeyNEBYQGKEDZGMGX-UHFFFAOYSA-N
MW288.44 g/mol
LogP2.75
Rot. Bonds4

About 3-propyl-4-(pyrimidin-2-ylmethyl)-1,4-diazaspiro[5.5]undecane

3-propyl-4-(pyrimidin-2-ylmethyl)-1,4-diazaspiro[5.5]undecane (PubChem CID 64878189) has the molecular formula C17H28N4 and a molecular weight of 288.44 g/mol. Its IUPAC name is 3-propyl-4-(pyrimidin-2-ylmethyl)-1,4-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name3-propyl-4-(pyrimidin-2-ylmethyl)-1,4-diazaspiro[5.5]undecane
PubChem CID64878189
Molecular FormulaC17H28N4
Molecular Weight288.44 g/mol
Exact Mass288.23
IUPAC Name3-propyl-4-(pyrimidin-2-ylmethyl)-1,4-diazaspiro[5.5]undecane
SMILESCCCC1CNC2(CCCCC2)CN1Cc1ncccn1
InChIInChI=1S/C17H28N4/c1-2-7-15-12-20-17(8-4-3-5-9-17)14-21(15)13-16-18-10-6-11-19-16/h6,10-11,15,20H,2-5,7-9,12-14H2,1H3
InChIKeyNEBYQGKEDZGMGX-UHFFFAOYSA-N
XLogP2.75
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-propyl-4-(pyrimidin-2-ylmethyl)-1,4-diazaspiro[5.5]undecane?
The IUPAC name of 3-propyl-4-(pyrimidin-2-ylmethyl)-1,4-diazaspiro[5.5]undecane (CID 64878189) is 3-propyl-4-(pyrimidin-2-ylmethyl)-1,4-diazaspiro[5.5]undecane.
What is the SMILES notation for 3-propyl-4-(pyrimidin-2-ylmethyl)-1,4-diazaspiro[5.5]undecane?
The canonical SMILES for 3-propyl-4-(pyrimidin-2-ylmethyl)-1,4-diazaspiro[5.5]undecane is CCCC1CNC2(CCCCC2)CN1Cc1ncccn1.
What is the InChIKey of 3-propyl-4-(pyrimidin-2-ylmethyl)-1,4-diazaspiro[5.5]undecane?
The InChIKey is NEBYQGKEDZGMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4/c1-2-7-15-12-20-17(8-4-3-5-9-17)14-21(15)13-16-18-10-6-11-19-16/h6,10-11,15,20H,2-5,7-9,12-14H2,1H3.
What are the key properties of 3-propyl-4-(pyrimidin-2-ylmethyl)-1,4-diazaspiro[5.5]undecane?
3-propyl-4-(pyrimidin-2-ylmethyl)-1,4-diazaspiro[5.5]undecane has a molecular weight of 288.44 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propyl-4-(pyrimidin-2-ylmethyl)-1,4-diazaspiro[5.5]undecane is sourced from PubChem (CID 64878189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).