pyrimidin-1-ium-1-carbonitrile

C5H4N3+ — CID 66934557

IUPACpyrimidin-1-ium-1-carbonitrile
SMILESN#C[n+]1cccnc1
InChIInChI=1S/C5H4N3/c6-4-8-3-1-2-7-5-8/h1-3,5H/q+1
InChIKeySDANNGXFFBBFRP-UHFFFAOYSA-N
MW106.11 g/mol
LogP-0.30
Rot. Bonds

About pyrimidin-1-ium-1-carbonitrile

pyrimidin-1-ium-1-carbonitrile (PubChem CID 66934557) has the molecular formula C5H4N3+ and a molecular weight of 106.11 g/mol. Its IUPAC name is pyrimidin-1-ium-1-carbonitrile.

Molecular Properties

Compound Namepyrimidin-1-ium-1-carbonitrile
PubChem CID66934557
Molecular FormulaC5H4N3+
Molecular Weight106.11 g/mol
Exact Mass106.04
IUPAC Namepyrimidin-1-ium-1-carbonitrile
SMILESN#C[n+]1cccnc1
InChIInChI=1S/C5H4N3/c6-4-8-3-1-2-7-5-8/h1-3,5H/q+1
InChIKeySDANNGXFFBBFRP-UHFFFAOYSA-N
XLogP-0.30
TPSA40.56 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500106.11
LogP ≤ 5-0.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 pyrimidin-1-ium-1-carbonitrile?
The IUPAC name of pyrimidin-1-ium-1-carbonitrile (CID 66934557) is pyrimidin-1-ium-1-carbonitrile.
What is the SMILES notation for pyrimidin-1-ium-1-carbonitrile?
The canonical SMILES for pyrimidin-1-ium-1-carbonitrile is N#C[n+]1cccnc1.
What is the InChIKey of pyrimidin-1-ium-1-carbonitrile?
The InChIKey is SDANNGXFFBBFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N3/c6-4-8-3-1-2-7-5-8/h1-3,5H/q+1.
What are the key properties of pyrimidin-1-ium-1-carbonitrile?
pyrimidin-1-ium-1-carbonitrile has a molecular weight of 106.11 g/mol, XLogP of -0.30, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pyrimidin-1-ium-1-carbonitrile is sourced from PubChem (CID 66934557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).