2-cyclobutyl-1-methylpyrimidin-1-ium

C9H13N2+ — CID 57179671

IUPAC2-cyclobutyl-1-methylpyrimidin-1-ium
SMILESC[n+]1cccnc1C1CCC1
InChIInChI=1S/C9H13N2/c1-11-7-3-6-10-9(11)8-4-2-5-8/h3,6-8H,2,4-5H2,1H3/q+1
InChIKeyCFVDBLGGLNSUCT-UHFFFAOYSA-N
MW149.22 g/mol
LogP1.17
Rot. Bonds1

About 2-cyclobutyl-1-methylpyrimidin-1-ium

2-cyclobutyl-1-methylpyrimidin-1-ium (PubChem CID 57179671) has the molecular formula C9H13N2+ and a molecular weight of 149.22 g/mol. Its IUPAC name is 2-cyclobutyl-1-methylpyrimidin-1-ium.

Molecular Properties

Compound Name2-cyclobutyl-1-methylpyrimidin-1-ium
PubChem CID57179671
Molecular FormulaC9H13N2+
Molecular Weight149.22 g/mol
Exact Mass149.11
IUPAC Name2-cyclobutyl-1-methylpyrimidin-1-ium
SMILESC[n+]1cccnc1C1CCC1
InChIInChI=1S/C9H13N2/c1-11-7-3-6-10-9(11)8-4-2-5-8/h3,6-8H,2,4-5H2,1H3/q+1
InChIKeyCFVDBLGGLNSUCT-UHFFFAOYSA-N
XLogP1.17
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.22
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyclobutyl-1-methylpyrimidin-1-ium?
The IUPAC name of 2-cyclobutyl-1-methylpyrimidin-1-ium (CID 57179671) is 2-cyclobutyl-1-methylpyrimidin-1-ium.
What is the SMILES notation for 2-cyclobutyl-1-methylpyrimidin-1-ium?
The canonical SMILES for 2-cyclobutyl-1-methylpyrimidin-1-ium is C[n+]1cccnc1C1CCC1.
What is the InChIKey of 2-cyclobutyl-1-methylpyrimidin-1-ium?
The InChIKey is CFVDBLGGLNSUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N2/c1-11-7-3-6-10-9(11)8-4-2-5-8/h3,6-8H,2,4-5H2,1H3/q+1.
What are the key properties of 2-cyclobutyl-1-methylpyrimidin-1-ium?
2-cyclobutyl-1-methylpyrimidin-1-ium has a molecular weight of 149.22 g/mol, XLogP of 1.17, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobutyl-1-methylpyrimidin-1-ium is sourced from PubChem (CID 57179671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).