5-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)-1,4,5,6-tetrahydropyrimidin-2-amine

C11H23N5+2 — CID 21340674

IUPAC5-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)-1,4,5,6-tetrahydropyrimidin-2-amine
SMILESC[N+]12CC[N+](C3CN=C(N)NC3)(CC1)CC2
InChIInChI=1S/C11H23N5/c1-15-2-5-16(6-3-15,7-4-15)10-8-13-11(12)14-9-10/h10H,2-9H2,1H3,(H3,12,13,14)/q+2
InChIKeyDFQTXTDZFWSUDV-UHFFFAOYSA-N
MW225.34 g/mol
LogP-1.44
Rot. Bonds1

About 5-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)-1,4,5,6-tetrahydropyrimidin-2-amine

5-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)-1,4,5,6-tetrahydropyrimidin-2-amine (PubChem CID 21340674) has the molecular formula C11H23N5+2 and a molecular weight of 225.34 g/mol. Its IUPAC name is 5-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)-1,4,5,6-tetrahydropyrimidin-2-amine.

Molecular Properties

Compound Name5-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)-1,4,5,6-tetrahydropyrimidin-2-amine
PubChem CID21340674
Molecular FormulaC11H23N5+2
Molecular Weight225.34 g/mol
Exact Mass225.19
IUPAC Name5-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)-1,4,5,6-tetrahydropyrimidin-2-amine
SMILESC[N+]12CC[N+](C3CN=C(N)NC3)(CC1)CC2
InChIInChI=1S/C11H23N5/c1-15-2-5-16(6-3-15,7-4-15)10-8-13-11(12)14-9-10/h10H,2-9H2,1H3,(H3,12,13,14)/q+2
InChIKeyDFQTXTDZFWSUDV-UHFFFAOYSA-N
XLogP-1.44
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.34
LogP ≤ 5-1.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)-1,4,5,6-tetrahydropyrimidin-2-amine?
The IUPAC name of 5-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)-1,4,5,6-tetrahydropyrimidin-2-amine (CID 21340674) is 5-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)-1,4,5,6-tetrahydropyrimidin-2-amine.
What is the SMILES notation for 5-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)-1,4,5,6-tetrahydropyrimidin-2-amine?
The canonical SMILES for 5-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)-1,4,5,6-tetrahydropyrimidin-2-amine is C[N+]12CC[N+](C3CN=C(N)NC3)(CC1)CC2.
What is the InChIKey of 5-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)-1,4,5,6-tetrahydropyrimidin-2-amine?
The InChIKey is DFQTXTDZFWSUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N5/c1-15-2-5-16(6-3-15,7-4-15)10-8-13-11(12)14-9-10/h10H,2-9H2,1H3,(H3,12,13,14)/q+2.
What are the key properties of 5-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)-1,4,5,6-tetrahydropyrimidin-2-amine?
5-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)-1,4,5,6-tetrahydropyrimidin-2-amine has a molecular weight of 225.34 g/mol, XLogP of -1.44, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)-1,4,5,6-tetrahydropyrimidin-2-amine is sourced from PubChem (CID 21340674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).