[(4,6-dichloropyrimidin-2-yl)amino]phosphonic acid

C4H4Cl2N3O3P — CID 157158951

IUPAC[(4,6-dichloropyrimidin-2-yl)amino]phosphonic acid
SMILESO=P(O)(O)Nc1nc(Cl)cc(Cl)n1
InChIInChI=1S/C4H4Cl2N3O3P/c5-2-1-3(6)8-4(7-2)9-13(10,11)12/h1H,(H3,7,8,9,10,11,12)
InChIKeyGYEKPTYDPWDGGM-UHFFFAOYSA-N
MW243.97 g/mol
LogP1.29
Rot. Bonds2

About [(4,6-dichloropyrimidin-2-yl)amino]phosphonic acid

[(4,6-dichloropyrimidin-2-yl)amino]phosphonic acid (PubChem CID 157158951) has the molecular formula C4H4Cl2N3O3P and a molecular weight of 243.97 g/mol. Its IUPAC name is [(4,6-dichloropyrimidin-2-yl)amino]phosphonic acid.

Molecular Properties

Compound Name[(4,6-dichloropyrimidin-2-yl)amino]phosphonic acid
PubChem CID157158951
Molecular FormulaC4H4Cl2N3O3P
Molecular Weight243.97 g/mol
Exact Mass242.94
IUPAC Name[(4,6-dichloropyrimidin-2-yl)amino]phosphonic acid
SMILESO=P(O)(O)Nc1nc(Cl)cc(Cl)n1
InChIInChI=1S/C4H4Cl2N3O3P/c5-2-1-3(6)8-4(7-2)9-13(10,11)12/h1H,(H3,7,8,9,10,11,12)
InChIKeyGYEKPTYDPWDGGM-UHFFFAOYSA-N
XLogP1.29
TPSA95.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.97
LogP ≤ 51.29
H-Bond Donors ≤ 53
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 [(4,6-dichloropyrimidin-2-yl)amino]phosphonic acid?
The IUPAC name of [(4,6-dichloropyrimidin-2-yl)amino]phosphonic acid (CID 157158951) is [(4,6-dichloropyrimidin-2-yl)amino]phosphonic acid.
What is the SMILES notation for [(4,6-dichloropyrimidin-2-yl)amino]phosphonic acid?
The canonical SMILES for [(4,6-dichloropyrimidin-2-yl)amino]phosphonic acid is O=P(O)(O)Nc1nc(Cl)cc(Cl)n1.
What is the InChIKey of [(4,6-dichloropyrimidin-2-yl)amino]phosphonic acid?
The InChIKey is GYEKPTYDPWDGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4Cl2N3O3P/c5-2-1-3(6)8-4(7-2)9-13(10,11)12/h1H,(H3,7,8,9,10,11,12).
What are the key properties of [(4,6-dichloropyrimidin-2-yl)amino]phosphonic acid?
[(4,6-dichloropyrimidin-2-yl)amino]phosphonic acid has a molecular weight of 243.97 g/mol, XLogP of 1.29, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4,6-dichloropyrimidin-2-yl)amino]phosphonic acid is sourced from PubChem (CID 157158951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).