3-fluoro-4-methyl-4,5-dihydropyrimidin-3-ium

C5H8FN2+ — CID 174194555

IUPAC3-fluoro-4-methyl-4,5-dihydropyrimidin-3-ium
SMILESCC1CC=NC=[N+]1F
InChIInChI=1S/C5H8FN2/c1-5-2-3-7-4-8(5)6/h3-5H,2H2,1H3/q+1
InChIKeySSGZHNNQWKVNJQ-UHFFFAOYSA-N
MW115.13 g/mol
LogP0.77
Rot. Bonds

About 3-fluoro-4-methyl-4,5-dihydropyrimidin-3-ium

3-fluoro-4-methyl-4,5-dihydropyrimidin-3-ium (PubChem CID 174194555) has the molecular formula C5H8FN2+ and a molecular weight of 115.13 g/mol. Its IUPAC name is 3-fluoro-4-methyl-4,5-dihydropyrimidin-3-ium.

Molecular Properties

Compound Name3-fluoro-4-methyl-4,5-dihydropyrimidin-3-ium
PubChem CID174194555
Molecular FormulaC5H8FN2+
Molecular Weight115.13 g/mol
Exact Mass115.07
IUPAC Name3-fluoro-4-methyl-4,5-dihydropyrimidin-3-ium
SMILESCC1CC=NC=[N+]1F
InChIInChI=1S/C5H8FN2/c1-5-2-3-7-4-8(5)6/h3-5H,2H2,1H3/q+1
InChIKeySSGZHNNQWKVNJQ-UHFFFAOYSA-N
XLogP0.77
TPSA15.37 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.13
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methyl-4,5-dihydropyrimidin-3-ium?
The IUPAC name of 3-fluoro-4-methyl-4,5-dihydropyrimidin-3-ium (CID 174194555) is 3-fluoro-4-methyl-4,5-dihydropyrimidin-3-ium.
What is the SMILES notation for 3-fluoro-4-methyl-4,5-dihydropyrimidin-3-ium?
The canonical SMILES for 3-fluoro-4-methyl-4,5-dihydropyrimidin-3-ium is CC1CC=NC=[N+]1F.
What is the InChIKey of 3-fluoro-4-methyl-4,5-dihydropyrimidin-3-ium?
The InChIKey is SSGZHNNQWKVNJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8FN2/c1-5-2-3-7-4-8(5)6/h3-5H,2H2,1H3/q+1.
What are the key properties of 3-fluoro-4-methyl-4,5-dihydropyrimidin-3-ium?
3-fluoro-4-methyl-4,5-dihydropyrimidin-3-ium has a molecular weight of 115.13 g/mol, XLogP of 0.77, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methyl-4,5-dihydropyrimidin-3-ium is sourced from PubChem (CID 174194555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).