(5-fluoro-2-pyridinyl)-(1-methylpyrimidin-1-ium-5-yl)methanone

C11H9FN3O+ — CID 123578464

IUPAC(5-fluoro-2-pyridinyl)-(1-methylpyrimidin-1-ium-5-yl)methanone
SMILESC[n+]1cncc(C(=O)c2ccc(F)cn2)c1
InChIInChI=1S/C11H9FN3O/c1-15-6-8(4-13-7-15)11(16)10-3-2-9(12)5-14-10/h2-7H,1H3/q+1
InChIKeyOLXYQDNNUFBQCN-UHFFFAOYSA-N
MW218.21 g/mol
LogP0.67
Rot. Bonds2

About (5-fluoro-2-pyridinyl)-(1-methylpyrimidin-1-ium-5-yl)methanone

(5-fluoro-2-pyridinyl)-(1-methylpyrimidin-1-ium-5-yl)methanone (PubChem CID 123578464) has the molecular formula C11H9FN3O+ and a molecular weight of 218.21 g/mol. Its IUPAC name is (5-fluoro-2-pyridinyl)-(1-methylpyrimidin-1-ium-5-yl)methanone.

Molecular Properties

Compound Name(5-fluoro-2-pyridinyl)-(1-methylpyrimidin-1-ium-5-yl)methanone
PubChem CID123578464
Molecular FormulaC11H9FN3O+
Molecular Weight218.21 g/mol
Exact Mass218.07
IUPAC Name(5-fluoro-2-pyridinyl)-(1-methylpyrimidin-1-ium-5-yl)methanone
SMILESC[n+]1cncc(C(=O)c2ccc(F)cn2)c1
InChIInChI=1S/C11H9FN3O/c1-15-6-8(4-13-7-15)11(16)10-3-2-9(12)5-14-10/h2-7H,1H3/q+1
InChIKeyOLXYQDNNUFBQCN-UHFFFAOYSA-N
XLogP0.67
TPSA46.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (5-fluoro-2-pyridinyl)-(1-methylpyrimidin-1-ium-5-yl)methanone?
The IUPAC name of (5-fluoro-2-pyridinyl)-(1-methylpyrimidin-1-ium-5-yl)methanone (CID 123578464) is (5-fluoro-2-pyridinyl)-(1-methylpyrimidin-1-ium-5-yl)methanone.
What is the SMILES notation for (5-fluoro-2-pyridinyl)-(1-methylpyrimidin-1-ium-5-yl)methanone?
The canonical SMILES for (5-fluoro-2-pyridinyl)-(1-methylpyrimidin-1-ium-5-yl)methanone is C[n+]1cncc(C(=O)c2ccc(F)cn2)c1.
What is the InChIKey of (5-fluoro-2-pyridinyl)-(1-methylpyrimidin-1-ium-5-yl)methanone?
The InChIKey is OLXYQDNNUFBQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN3O/c1-15-6-8(4-13-7-15)11(16)10-3-2-9(12)5-14-10/h2-7H,1H3/q+1.
What are the key properties of (5-fluoro-2-pyridinyl)-(1-methylpyrimidin-1-ium-5-yl)methanone?
(5-fluoro-2-pyridinyl)-(1-methylpyrimidin-1-ium-5-yl)methanone has a molecular weight of 218.21 g/mol, XLogP of 0.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-2-pyridinyl)-(1-methylpyrimidin-1-ium-5-yl)methanone is sourced from PubChem (CID 123578464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).