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

C15H22N5O3P — CID 138468235

IUPAC2-[1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]ethylphosphonic acid
SMILESCc1nccn1-c1cc(N2CCC(CCP(=O)(O)O)CC2)ncn1
InChIInChI=1S/C15H22N5O3P/c1-12-16-5-8-20(12)15-10-14(17-11-18-15)19-6-2-13(3-7-19)4-9-24(21,22)23/h5,8,10-11,13H,2-4,6-7,9H2,1H3,(H2,21,22,23)
InChIKeyAVGHFHFXSAXAKU-UHFFFAOYSA-N
MW351.35 g/mol
LogP1.75
Rot. Bonds5

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

2-[1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]ethylphosphonic acid (PubChem CID 138468235) has the molecular formula C15H22N5O3P and a molecular weight of 351.35 g/mol. Its IUPAC name is 2-[1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]ethylphosphonic acid.

Molecular Properties

Compound Name2-[1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]ethylphosphonic acid
PubChem CID138468235
Molecular FormulaC15H22N5O3P
Molecular Weight351.35 g/mol
Exact Mass351.15
IUPAC Name2-[1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]ethylphosphonic acid
SMILESCc1nccn1-c1cc(N2CCC(CCP(=O)(O)O)CC2)ncn1
InChIInChI=1S/C15H22N5O3P/c1-12-16-5-8-20(12)15-10-14(17-11-18-15)19-6-2-13(3-7-19)4-9-24(21,22)23/h5,8,10-11,13H,2-4,6-7,9H2,1H3,(H2,21,22,23)
InChIKeyAVGHFHFXSAXAKU-UHFFFAOYSA-N
XLogP1.75
TPSA104.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.35
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]ethylphosphonic acid?
The IUPAC name of 2-[1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]ethylphosphonic acid (CID 138468235) is 2-[1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]ethylphosphonic acid.
What is the SMILES notation for 2-[1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]ethylphosphonic acid?
The canonical SMILES for 2-[1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]ethylphosphonic acid is Cc1nccn1-c1cc(N2CCC(CCP(=O)(O)O)CC2)ncn1.
What is the InChIKey of 2-[1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]ethylphosphonic acid?
The InChIKey is AVGHFHFXSAXAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N5O3P/c1-12-16-5-8-20(12)15-10-14(17-11-18-15)19-6-2-13(3-7-19)4-9-24(21,22)23/h5,8,10-11,13H,2-4,6-7,9H2,1H3,(H2,21,22,23).
What are the key properties of 2-[1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]ethylphosphonic acid?
2-[1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]ethylphosphonic acid has a molecular weight of 351.35 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]ethylphosphonic acid is sourced from PubChem (CID 138468235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).