pyrimidin-4-ylmethylphosphonic acid

C5H7N2O3P — CID 53363091

IUPACpyrimidin-4-ylmethylphosphonic acid
SMILESO=P(O)(O)Cc1ccncn1
InChIInChI=1S/C5H7N2O3P/c8-11(9,10)3-5-1-2-6-4-7-5/h1-2,4H,3H2,(H2,8,9,10)
InChIKeyJFPOJFNCLXTSOD-UHFFFAOYSA-N
MW174.10 g/mol
LogP0.15
Rot. Bonds2

About pyrimidin-4-ylmethylphosphonic acid

pyrimidin-4-ylmethylphosphonic acid (PubChem CID 53363091) has the molecular formula C5H7N2O3P and a molecular weight of 174.10 g/mol. Its IUPAC name is pyrimidin-4-ylmethylphosphonic acid.

Molecular Properties

Compound Namepyrimidin-4-ylmethylphosphonic acid
PubChem CID53363091
Molecular FormulaC5H7N2O3P
Molecular Weight174.10 g/mol
Exact Mass174.02
IUPAC Namepyrimidin-4-ylmethylphosphonic acid
SMILESO=P(O)(O)Cc1ccncn1
InChIInChI=1S/C5H7N2O3P/c8-11(9,10)3-5-1-2-6-4-7-5/h1-2,4H,3H2,(H2,8,9,10)
InChIKeyJFPOJFNCLXTSOD-UHFFFAOYSA-N
XLogP0.15
TPSA83.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.10
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pyrimidin-4-ylmethylphosphonic acid?
The IUPAC name of pyrimidin-4-ylmethylphosphonic acid (CID 53363091) is pyrimidin-4-ylmethylphosphonic acid.
What is the SMILES notation for pyrimidin-4-ylmethylphosphonic acid?
The canonical SMILES for pyrimidin-4-ylmethylphosphonic acid is O=P(O)(O)Cc1ccncn1.
What is the InChIKey of pyrimidin-4-ylmethylphosphonic acid?
The InChIKey is JFPOJFNCLXTSOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N2O3P/c8-11(9,10)3-5-1-2-6-4-7-5/h1-2,4H,3H2,(H2,8,9,10).
What are the key properties of pyrimidin-4-ylmethylphosphonic acid?
pyrimidin-4-ylmethylphosphonic acid has a molecular weight of 174.10 g/mol, XLogP of 0.15, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyrimidin-4-ylmethylphosphonic acid is sourced from PubChem (CID 53363091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).