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

C16H20N4O2 — CID 3816451

IUPAC5-methoxy-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenol
SMILESCOc1ccc(CN2CCN(c3ncccn3)CC2)c(O)c1
InChIInChI=1S/C16H20N4O2/c1-22-14-4-3-13(15(21)11-14)12-19-7-9-20(10-8-19)16-17-5-2-6-18-16/h2-6,11,21H,7-10,12H2,1H3
InChIKeyKFXIWNALFBKTDD-UHFFFAOYSA-N
MW300.36 g/mol
LogP1.51
Rot. Bonds4

About 5-methoxy-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenol

5-methoxy-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenol (PubChem CID 3816451) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is 5-methoxy-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenol.

Molecular Properties

Compound Name5-methoxy-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenol
PubChem CID3816451
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name5-methoxy-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenol
SMILESCOc1ccc(CN2CCN(c3ncccn3)CC2)c(O)c1
InChIInChI=1S/C16H20N4O2/c1-22-14-4-3-13(15(21)11-14)12-19-7-9-20(10-8-19)16-17-5-2-6-18-16/h2-6,11,21H,7-10,12H2,1H3
InChIKeyKFXIWNALFBKTDD-UHFFFAOYSA-N
XLogP1.51
TPSA61.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-benzylpiperazin-1-yl)methyl]-5-methoxyphenol
CID 783532
1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-4-ol
CID 2845869
2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)-5-methoxyphenol
CID 82980177
5-methoxy-2-[(4-methylsulfonylpiperazin-1-yl)methyl]phenol
CID 82979792
2-[(4-cyclopentylpiperazin-1-yl)methyl]-5-methoxyphenol
CID 82959226
bis(2-methoxy-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenol);hydrate;tetrahydrochloride
CID 23618065
6-[(2,4-dimethoxyphenyl)methyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 20960913
2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-4-methoxypyrimidine
CID 18095536
1-[(2,5-dimethoxyphenyl)methyl]-4-(3-fluoro-2-pyridinyl)piperazine
CID 165435291
2-[4-[(5-bromo-2,4-dimethoxyphenyl)methyl]piperazin-1-yl]pyrimidine
CID 1376777
2-[4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]pyrimidine
CID 16593308
(3R)-1-[(2-hydroxy-4-methoxyphenyl)methyl]pyrrolidin-3-ol
CID 103882000

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenol?
The IUPAC name of 5-methoxy-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenol (CID 3816451) is 5-methoxy-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenol.
What is the SMILES notation for 5-methoxy-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenol?
The canonical SMILES for 5-methoxy-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenol is COc1ccc(CN2CCN(c3ncccn3)CC2)c(O)c1.
What is the InChIKey of 5-methoxy-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenol?
The InChIKey is KFXIWNALFBKTDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2/c1-22-14-4-3-13(15(21)11-14)12-19-7-9-20(10-8-19)16-17-5-2-6-18-16/h2-6,11,21H,7-10,12H2,1H3.
What are the key properties of 5-methoxy-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenol?
5-methoxy-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenol has a molecular weight of 300.36 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenol is sourced from PubChem (CID 3816451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).