2-[(4-methylpiperazin-1-yl)methyl]-4-pyrimidin-2-ylphenol

C16H20N4O — CID 135882148

IUPAC2-[(4-methylpiperazin-1-yl)methyl]-4-pyrimidin-2-ylphenol
SMILESCN1CCN(Cc2cc(-c3ncccn3)ccc2O)CC1
InChIInChI=1S/C16H20N4O/c1-19-7-9-20(10-8-19)12-14-11-13(3-4-15(14)21)16-17-5-2-6-18-16/h2-6,11,21H,7-10,12H2,1H3
InChIKeyFOMBIOZBYVJKRE-UHFFFAOYSA-N
MW284.36 g/mol
LogP1.60
Rot. Bonds3

About 2-[(4-methylpiperazin-1-yl)methyl]-4-pyrimidin-2-ylphenol

2-[(4-methylpiperazin-1-yl)methyl]-4-pyrimidin-2-ylphenol (PubChem CID 135882148) has the molecular formula C16H20N4O and a molecular weight of 284.36 g/mol. Its IUPAC name is 2-[(4-methylpiperazin-1-yl)methyl]-4-pyrimidin-2-ylphenol.

Molecular Properties

Compound Name2-[(4-methylpiperazin-1-yl)methyl]-4-pyrimidin-2-ylphenol
PubChem CID135882148
Molecular FormulaC16H20N4O
Molecular Weight284.36 g/mol
Exact Mass284.16
IUPAC Name2-[(4-methylpiperazin-1-yl)methyl]-4-pyrimidin-2-ylphenol
SMILESCN1CCN(Cc2cc(-c3ncccn3)ccc2O)CC1
InChIInChI=1S/C16H20N4O/c1-19-7-9-20(10-8-19)12-14-11-13(3-4-15(14)21)16-17-5-2-6-18-16/h2-6,11,21H,7-10,12H2,1H3
InChIKeyFOMBIOZBYVJKRE-UHFFFAOYSA-N
XLogP1.60
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-[(4-methylpiperazin-1-yl)methyl]phenol
CID 46840105
5-[4-hydroxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-4-phenyldithiole-3-thione
CID 139657926
methanol;5-[(4-methyl-1,4-diazepan-1-yl)methyl]quinolin-8-ol
CID 142849611
1-methyl-4-[(2-methyl-3-pyridinyl)methyl]piperazine
CID 71302088
5-chloro-7-[(4-methylpiperazin-1-yl)methyl]quinolin-8-ol;dihydrochloride
CID 131888000
4-benzyl-5-[4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]dithiole-3-thione
CID 139658032
4-cyclohexyl-2-[(4-methylpiperazin-1-yl)methyl]phenol
CID 3065070
2-[(4-phenylpiperidin-1-yl)methyl]-4-pyridin-2-ylphenol
CID 135906345
4-ethyl-5-[4-hydroxy-3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]dithiole-3-thione
CID 139657983
4-fluoro-2-[(4-methylpiperazin-1-yl)methyl]phenol;bis(2,2,2-trifluoroacetic acid)
CID 46840136
4-tert-butyl-2-[[4-[(5-tert-butyl-2-hydroxyphenyl)methyl]piperazin-1-yl]methyl]phenol
CID 1098143
2-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine
CID 70794404

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylpiperazin-1-yl)methyl]-4-pyrimidin-2-ylphenol?
The IUPAC name of 2-[(4-methylpiperazin-1-yl)methyl]-4-pyrimidin-2-ylphenol (CID 135882148) is 2-[(4-methylpiperazin-1-yl)methyl]-4-pyrimidin-2-ylphenol.
What is the SMILES notation for 2-[(4-methylpiperazin-1-yl)methyl]-4-pyrimidin-2-ylphenol?
The canonical SMILES for 2-[(4-methylpiperazin-1-yl)methyl]-4-pyrimidin-2-ylphenol is CN1CCN(Cc2cc(-c3ncccn3)ccc2O)CC1.
What is the InChIKey of 2-[(4-methylpiperazin-1-yl)methyl]-4-pyrimidin-2-ylphenol?
The InChIKey is FOMBIOZBYVJKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O/c1-19-7-9-20(10-8-19)12-14-11-13(3-4-15(14)21)16-17-5-2-6-18-16/h2-6,11,21H,7-10,12H2,1H3.
What are the key properties of 2-[(4-methylpiperazin-1-yl)methyl]-4-pyrimidin-2-ylphenol?
2-[(4-methylpiperazin-1-yl)methyl]-4-pyrimidin-2-ylphenol has a molecular weight of 284.36 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylpiperazin-1-yl)methyl]-4-pyrimidin-2-ylphenol is sourced from PubChem (CID 135882148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).