2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]phenol

C15H19N4O+ — CID 7445351

IUPAC2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]phenol
SMILESOc1ccccc1C[NH+]1CCN(c2ncccn2)CC1
InChIInChI=1S/C15H18N4O/c20-14-5-2-1-4-13(14)12-18-8-10-19(11-9-18)15-16-6-3-7-17-15/h1-7,20H,8-12H2/p+1
InChIKeyPTEIDINWDAADKE-UHFFFAOYSA-O
MW271.34 g/mol
LogP0.09
Rot. Bonds3

About 2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]phenol

2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]phenol (PubChem CID 7445351) has the molecular formula C15H19N4O+ and a molecular weight of 271.34 g/mol. Its IUPAC name is 2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]phenol.

Molecular Properties

Compound Name2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]phenol
PubChem CID7445351
Molecular FormulaC15H19N4O+
Molecular Weight271.34 g/mol
Exact Mass271.16
IUPAC Name2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]phenol
SMILESOc1ccccc1C[NH+]1CCN(c2ncccn2)CC1
InChIInChI=1S/C15H18N4O/c20-14-5-2-1-4-13(14)12-18-8-10-19(11-9-18)15-16-6-3-7-17-15/h1-7,20H,8-12H2/p+1
InChIKeyPTEIDINWDAADKE-UHFFFAOYSA-O
XLogP0.09
TPSA53.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(3-methylthiophen-2-yl)methyl]piperazin-4-ium-1-yl]pyrimidine
CID 6936919
2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-4-ium-1-yl]pyrimidine
CID 6937329
N-[4-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]phenyl]acetamide
CID 7446364
trifluoro-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]boranuide
CID 169034757
3-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]benzonitrile
CID 8542683
2-(4-chlorophenyl)-5-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-1,3,4-oxadiazole
CID 8541888
2-bromo-6-methoxy-4-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]phenol
CID 7446386
1-(4-benzylpiperidin-1-yl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone
CID 8542830
2-[4-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazin-4-ium-1-yl]pyrimidine
CID 7446430
(3aS,7aS)-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7480071
N-(phenylcarbamoyl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8595607
2-[4-oxo-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]quinazolin-3-yl]acetamide
CID 8595292

Frequently Asked Questions

What is the IUPAC name of 2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]phenol?
The IUPAC name of 2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]phenol (CID 7445351) is 2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]phenol.
What is the SMILES notation for 2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]phenol?
The canonical SMILES for 2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]phenol is Oc1ccccc1C[NH+]1CCN(c2ncccn2)CC1.
What is the InChIKey of 2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]phenol?
The InChIKey is PTEIDINWDAADKE-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H18N4O/c20-14-5-2-1-4-13(14)12-18-8-10-19(11-9-18)15-16-6-3-7-17-15/h1-7,20H,8-12H2/p+1.
What are the key properties of 2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]phenol?
2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]phenol has a molecular weight of 271.34 g/mol, XLogP of 0.09, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]phenol is sourced from PubChem (CID 7445351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).