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

C14H19N6O3P — CID 138468227

IUPAC2-[4-(6-pyrimidin-4-ylpyrimidin-4-yl)piperazin-1-yl]ethylphosphonic acid
SMILESO=P(O)(O)CCN1CCN(c2cc(-c3ccncn3)ncn2)CC1
InChIInChI=1S/C14H19N6O3P/c21-24(22,23)8-7-19-3-5-20(6-4-19)14-9-13(17-11-18-14)12-1-2-15-10-16-12/h1-2,9-11H,3-8H2,(H2,21,22,23)
InChIKeyHMULSGDJMNALIQ-UHFFFAOYSA-N
MW350.32 g/mol
LogP0.23
Rot. Bonds5

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

2-[4-(6-pyrimidin-4-ylpyrimidin-4-yl)piperazin-1-yl]ethylphosphonic acid (PubChem CID 138468227) has the molecular formula C14H19N6O3P and a molecular weight of 350.32 g/mol. Its IUPAC name is 2-[4-(6-pyrimidin-4-ylpyrimidin-4-yl)piperazin-1-yl]ethylphosphonic acid.

Molecular Properties

Compound Name2-[4-(6-pyrimidin-4-ylpyrimidin-4-yl)piperazin-1-yl]ethylphosphonic acid
PubChem CID138468227
Molecular FormulaC14H19N6O3P
Molecular Weight350.32 g/mol
Exact Mass350.13
IUPAC Name2-[4-(6-pyrimidin-4-ylpyrimidin-4-yl)piperazin-1-yl]ethylphosphonic acid
SMILESO=P(O)(O)CCN1CCN(c2cc(-c3ccncn3)ncn2)CC1
InChIInChI=1S/C14H19N6O3P/c21-24(22,23)8-7-19-3-5-20(6-4-19)14-9-13(17-11-18-14)12-1-2-15-10-16-12/h1-2,9-11H,3-8H2,(H2,21,22,23)
InChIKeyHMULSGDJMNALIQ-UHFFFAOYSA-N
XLogP0.23
TPSA115.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.32
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-phenyl-6-[4-(pyridin-4-ylmethyl)piperazin-1-yl]pyrimidine
CID 58273412
2-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]ethanamine
CID 82166143
3-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-amine
CID 82166145
N-methyl-N-phenyl-2-[4-(6-pyridin-4-ylpyrimidin-4-yl)piperazin-1-yl]acetamide
CID 126474089
6-pyridin-4-yl-2-[2-(4-pyrimidin-4-ylpiperazin-1-yl)ethyl]pyridazin-3-one
CID 126916000
4-chloro-6-[4-(2-methoxyethyl)piperazin-1-yl]pyrimidine
CID 121205984
N-benzyl-2-(4-pyrimidin-4-ylpiperazin-1-yl)acetamide
CID 75391386
2-[2-(4-pyrimidin-4-ylpiperazin-1-yl)ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
CID 126914663
4-(4-but-3-ynylpiperazin-1-yl)-6-piperidin-1-ylpyrimidine
CID 133453675
4-(2,4-dichlorophenyl)-6-(4-pyridin-4-ylpiperazin-1-yl)pyrimidine
CID 24964054
1-[(4-pyrimidin-4-ylpiperazin-1-yl)methyl]cyclohexan-1-ol
CID 163354464
[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 90516875

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-pyrimidin-4-ylpyrimidin-4-yl)piperazin-1-yl]ethylphosphonic acid?
The IUPAC name of 2-[4-(6-pyrimidin-4-ylpyrimidin-4-yl)piperazin-1-yl]ethylphosphonic acid (CID 138468227) is 2-[4-(6-pyrimidin-4-ylpyrimidin-4-yl)piperazin-1-yl]ethylphosphonic acid.
What is the SMILES notation for 2-[4-(6-pyrimidin-4-ylpyrimidin-4-yl)piperazin-1-yl]ethylphosphonic acid?
The canonical SMILES for 2-[4-(6-pyrimidin-4-ylpyrimidin-4-yl)piperazin-1-yl]ethylphosphonic acid is O=P(O)(O)CCN1CCN(c2cc(-c3ccncn3)ncn2)CC1.
What is the InChIKey of 2-[4-(6-pyrimidin-4-ylpyrimidin-4-yl)piperazin-1-yl]ethylphosphonic acid?
The InChIKey is HMULSGDJMNALIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N6O3P/c21-24(22,23)8-7-19-3-5-20(6-4-19)14-9-13(17-11-18-14)12-1-2-15-10-16-12/h1-2,9-11H,3-8H2,(H2,21,22,23).
What are the key properties of 2-[4-(6-pyrimidin-4-ylpyrimidin-4-yl)piperazin-1-yl]ethylphosphonic acid?
2-[4-(6-pyrimidin-4-ylpyrimidin-4-yl)piperazin-1-yl]ethylphosphonic acid has a molecular weight of 350.32 g/mol, XLogP of 0.23, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-pyrimidin-4-ylpyrimidin-4-yl)piperazin-1-yl]ethylphosphonic acid is sourced from PubChem (CID 138468227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).