2-[[(1-benzylpiperidin-4-yl)amino]methyl]-4-pyrimidin-5-ylphenol

C23H26N4O — CID 45171931

IUPAC2-[[(1-benzylpiperidin-4-yl)amino]methyl]-4-pyrimidin-5-ylphenol
SMILESOc1ccc(-c2cncnc2)cc1CNC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H26N4O/c28-23-7-6-19(21-13-24-17-25-14-21)12-20(23)15-26-22-8-10-27(11-9-22)16-18-4-2-1-3-5-18/h1-7,12-14,17,22,26,28H,8-11,15-16H2
InChIKeyVGYLGENXCVNILI-UHFFFAOYSA-N
MW374.49 g/mol
LogP3.60
Rot. Bonds6

About 2-[[(1-benzylpiperidin-4-yl)amino]methyl]-4-pyrimidin-5-ylphenol

2-[[(1-benzylpiperidin-4-yl)amino]methyl]-4-pyrimidin-5-ylphenol (PubChem CID 45171931) has the molecular formula C23H26N4O and a molecular weight of 374.49 g/mol. Its IUPAC name is 2-[[(1-benzylpiperidin-4-yl)amino]methyl]-4-pyrimidin-5-ylphenol.

Molecular Properties

Compound Name2-[[(1-benzylpiperidin-4-yl)amino]methyl]-4-pyrimidin-5-ylphenol
PubChem CID45171931
Molecular FormulaC23H26N4O
Molecular Weight374.49 g/mol
Exact Mass374.21
IUPAC Name2-[[(1-benzylpiperidin-4-yl)amino]methyl]-4-pyrimidin-5-ylphenol
SMILESOc1ccc(-c2cncnc2)cc1CNC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H26N4O/c28-23-7-6-19(21-13-24-17-25-14-21)12-20(23)15-26-22-8-10-27(11-9-22)16-18-4-2-1-3-5-18/h1-7,12-14,17,22,26,28H,8-11,15-16H2
InChIKeyVGYLGENXCVNILI-UHFFFAOYSA-N
XLogP3.60
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[(1-benzylpiperidin-4-yl)amino]methyl]-4-pyrimidin-5-ylphenol with MolForge

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Related Compounds

Crt 0066101
CID 136189563
4-[5-(4-Hydroxyphenyl)pyrimidin-2-yl]phenol
CID 621973
5-Fluoro-2-({[3-(Pyrimidin-2-Yl)pyridin-2-Yl]amino}methyl)phenol
CID 72376515
5-fluoro-2-({[(3M)-3-(pyrimidin-4-yl)pyridin-2-yl]amino}methyl)phenol
CID 169452183
(2S,3S)-N-[(2-methoxy-5-pyrimidin-5-ylphenyl)methyl]-2-phenylpiperidin-3-amine
CID 10643148
Phenol, 4-[(2,4-diamino-5-pyrimidinyl)methyl]-
CID 13112727
4-[(2,4-Diaminopyrimidin-5-yl)methyl]-2,6-dimethylphenol
CID 13112728
2,4-Diamino-5-(3,5-diethyl-4-hydroxybenzyl)pyrimidine
CID 13112734
4-[(2,4-Diaminopyrimidin-5-yl)methyl]-2-ethyl-6-propylphenol
CID 13112736
4-(2,4-Diamino-pyrimidin-5-ylmethyl)-2,6-dipropyl-phenol
CID 13112738
4-[(2,4-Diaminopyrimidin-5-yl)methyl]-2,6-di(propan-2-yl)phenol
CID 13112740
2,6-Ditert-butyl-4-[(2,4-diaminopyrimidin-5-yl)methyl]phenol
CID 13739857

Frequently Asked Questions

What is the IUPAC name of 2-[[(1-benzylpiperidin-4-yl)amino]methyl]-4-pyrimidin-5-ylphenol?
The IUPAC name of 2-[[(1-benzylpiperidin-4-yl)amino]methyl]-4-pyrimidin-5-ylphenol (CID 45171931) is 2-[[(1-benzylpiperidin-4-yl)amino]methyl]-4-pyrimidin-5-ylphenol.
What is the SMILES notation for 2-[[(1-benzylpiperidin-4-yl)amino]methyl]-4-pyrimidin-5-ylphenol?
The canonical SMILES for 2-[[(1-benzylpiperidin-4-yl)amino]methyl]-4-pyrimidin-5-ylphenol is Oc1ccc(-c2cncnc2)cc1CNC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 2-[[(1-benzylpiperidin-4-yl)amino]methyl]-4-pyrimidin-5-ylphenol?
The InChIKey is VGYLGENXCVNILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O/c28-23-7-6-19(21-13-24-17-25-14-21)12-20(23)15-26-22-8-10-27(11-9-22)16-18-4-2-1-3-5-18/h1-7,12-14,17,22,26,28H,8-11,15-16H2.
What are the key properties of 2-[[(1-benzylpiperidin-4-yl)amino]methyl]-4-pyrimidin-5-ylphenol?
2-[[(1-benzylpiperidin-4-yl)amino]methyl]-4-pyrimidin-5-ylphenol has a molecular weight of 374.49 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1-benzylpiperidin-4-yl)amino]methyl]-4-pyrimidin-5-ylphenol is sourced from PubChem (CID 45171931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).