pyrimidin-2-ylmethoxymethylphosphonic acid

C6H9N2O4P — CID 21469983

IUPACpyrimidin-2-ylmethoxymethylphosphonic acid
SMILESO=P(O)(O)COCc1ncccn1
InChIInChI=1S/C6H9N2O4P/c9-13(10,11)5-12-4-6-7-2-1-3-8-6/h1-3H,4-5H2,(H2,9,10,11)
InChIKeySICLQUFCOOCLAB-UHFFFAOYSA-N
MW204.12 g/mol
LogP0.13
Rot. Bonds4

About pyrimidin-2-ylmethoxymethylphosphonic acid

pyrimidin-2-ylmethoxymethylphosphonic acid (PubChem CID 21469983) has the molecular formula C6H9N2O4P and a molecular weight of 204.12 g/mol. Its IUPAC name is pyrimidin-2-ylmethoxymethylphosphonic acid.

Molecular Properties

Compound Namepyrimidin-2-ylmethoxymethylphosphonic acid
PubChem CID21469983
Molecular FormulaC6H9N2O4P
Molecular Weight204.12 g/mol
Exact Mass204.03
IUPAC Namepyrimidin-2-ylmethoxymethylphosphonic acid
SMILESO=P(O)(O)COCc1ncccn1
InChIInChI=1S/C6H9N2O4P/c9-13(10,11)5-12-4-6-7-2-1-3-8-6/h1-3H,4-5H2,(H2,9,10,11)
InChIKeySICLQUFCOOCLAB-UHFFFAOYSA-N
XLogP0.13
TPSA92.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.12
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

phosphono pyrimidin-2-ylmethyl hydrogen phosphate
CID 54370937
1,3-thiazol-4-ylmethoxymethylphosphonic acid
CID 22280493
1H-1,2,4-triazol-5-ylmethoxymethylphosphonic acid
CID 54085779
(1-phosphono-2-pyrimidin-2-ylethyl)phosphonic acid
CID 22365324
phosphono dihydrogen phosphate;pyrimidin-2-ylmethanol
CID 87110897
(3-tert-butylphenyl)methoxymethylphosphonic acid
CID 126494295
[phosphonomethyl(2-pyridin-2-ylethyl)amino]methylphosphonic acid
CID 15290103
pyrimidin-2-ylmethanol
CID 2763024
2-(difluoromethoxymethyl)pyrimidine
CID 123724255
formaldehyde;bis(1,5-naphthyridine);phosphoric acid
CID 175591589
2-(ethylperoxymethyl)pyrimidine
CID 89164584
phenylmethoxymethylbenzene;phosphoric acid
CID 141118417

Frequently Asked Questions

What is the IUPAC name of pyrimidin-2-ylmethoxymethylphosphonic acid?
The IUPAC name of pyrimidin-2-ylmethoxymethylphosphonic acid (CID 21469983) is pyrimidin-2-ylmethoxymethylphosphonic acid.
What is the SMILES notation for pyrimidin-2-ylmethoxymethylphosphonic acid?
The canonical SMILES for pyrimidin-2-ylmethoxymethylphosphonic acid is O=P(O)(O)COCc1ncccn1.
What is the InChIKey of pyrimidin-2-ylmethoxymethylphosphonic acid?
The InChIKey is SICLQUFCOOCLAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N2O4P/c9-13(10,11)5-12-4-6-7-2-1-3-8-6/h1-3H,4-5H2,(H2,9,10,11).
What are the key properties of pyrimidin-2-ylmethoxymethylphosphonic acid?
pyrimidin-2-ylmethoxymethylphosphonic acid has a molecular weight of 204.12 g/mol, XLogP of 0.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyrimidin-2-ylmethoxymethylphosphonic acid is sourced from PubChem (CID 21469983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).