6-ethyl-1H-pyrimidin-3-ium

C6H9N2+ — CID 20662531

IUPAC6-ethyl-1H-pyrimidin-3-ium
SMILESCCC1=C=C[NH+]=CN1
InChIInChI=1S/C6H8N2/c1-2-6-3-4-7-5-8-6/h4-5H,2H2,1H3,(H,7,8)/p+1
InChIKeyTVKZGVAQQQTCGN-UHFFFAOYSA-O
MW109.15 g/mol
LogP-0.89
Rot. Bonds1

About 6-ethyl-1H-pyrimidin-3-ium

6-ethyl-1H-pyrimidin-3-ium (PubChem CID 20662531) has the molecular formula C6H9N2+ and a molecular weight of 109.15 g/mol. Its IUPAC name is 6-ethyl-1H-pyrimidin-3-ium.

Molecular Properties

Compound Name6-ethyl-1H-pyrimidin-3-ium
PubChem CID20662531
Molecular FormulaC6H9N2+
Molecular Weight109.15 g/mol
Exact Mass109.08
IUPAC Name6-ethyl-1H-pyrimidin-3-ium
SMILESCCC1=C=C[NH+]=CN1
InChIInChI=1S/C6H8N2/c1-2-6-3-4-7-5-8-6/h4-5H,2H2,1H3,(H,7,8)/p+1
InChIKeyTVKZGVAQQQTCGN-UHFFFAOYSA-O
XLogP-0.89
TPSA26.00 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500109.15
LogP ≤ 5-0.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze 6-ethyl-1H-pyrimidin-3-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-1H-pyrimidin-3-ium?
The IUPAC name of 6-ethyl-1H-pyrimidin-3-ium (CID 20662531) is 6-ethyl-1H-pyrimidin-3-ium.
What is the SMILES notation for 6-ethyl-1H-pyrimidin-3-ium?
The canonical SMILES for 6-ethyl-1H-pyrimidin-3-ium is CCC1=C=C[NH+]=CN1.
What is the InChIKey of 6-ethyl-1H-pyrimidin-3-ium?
The InChIKey is TVKZGVAQQQTCGN-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H8N2/c1-2-6-3-4-7-5-8-6/h4-5H,2H2,1H3,(H,7,8)/p+1.
What are the key properties of 6-ethyl-1H-pyrimidin-3-ium?
6-ethyl-1H-pyrimidin-3-ium has a molecular weight of 109.15 g/mol, XLogP of -0.89, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-1H-pyrimidin-3-ium is sourced from PubChem (CID 20662531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).