2-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethylphosphonic acid

C14H21N6O3P — CID 138468233

IUPAC2-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethylphosphonic acid
SMILESCc1nccn1-c1cc(N2CCN(CCP(=O)(O)O)CC2)ncn1
InChIInChI=1S/C14H21N6O3P/c1-12-15-2-3-20(12)14-10-13(16-11-17-14)19-6-4-18(5-7-19)8-9-24(21,22)23/h2-3,10-11H,4-9H2,1H3,(H2,21,22,23)
InChIKeyRMZGUURTVFIXIA-UHFFFAOYSA-N
MW352.34 g/mol
LogP0.27
Rot. Bonds5

About 2-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethylphosphonic acid

2-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethylphosphonic acid (PubChem CID 138468233) has the molecular formula C14H21N6O3P and a molecular weight of 352.34 g/mol. Its IUPAC name is 2-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethylphosphonic acid.

Molecular Properties

Compound Name2-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethylphosphonic acid
PubChem CID138468233
Molecular FormulaC14H21N6O3P
Molecular Weight352.34 g/mol
Exact Mass352.14
IUPAC Name2-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethylphosphonic acid
SMILESCc1nccn1-c1cc(N2CCN(CCP(=O)(O)O)CC2)ncn1
InChIInChI=1S/C14H21N6O3P/c1-12-15-2-3-20(12)14-10-13(16-11-17-14)19-6-4-18(5-7-19)8-9-24(21,22)23/h2-3,10-11H,4-9H2,1H3,(H2,21,22,23)
InChIKeyRMZGUURTVFIXIA-UHFFFAOYSA-N
XLogP0.27
TPSA107.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethylphosphonic acid?
The IUPAC name of 2-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethylphosphonic acid (CID 138468233) is 2-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethylphosphonic acid.
What is the SMILES notation for 2-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethylphosphonic acid?
The canonical SMILES for 2-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethylphosphonic acid is Cc1nccn1-c1cc(N2CCN(CCP(=O)(O)O)CC2)ncn1.
What is the InChIKey of 2-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethylphosphonic acid?
The InChIKey is RMZGUURTVFIXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N6O3P/c1-12-15-2-3-20(12)14-10-13(16-11-17-14)19-6-4-18(5-7-19)8-9-24(21,22)23/h2-3,10-11H,4-9H2,1H3,(H2,21,22,23).
What are the key properties of 2-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethylphosphonic acid?
2-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethylphosphonic acid has a molecular weight of 352.34 g/mol, XLogP of 0.27, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethylphosphonic acid is sourced from PubChem (CID 138468233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).