2,6-ditert-butyl-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenol

C23H34N4O — CID 2837847

IUPAC2,6-ditert-butyl-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenol
SMILESCC(C)(C)c1cc(CN2CCN(c3ncccn3)CC2)cc(C(C)(C)C)c1O
InChIInChI=1S/C23H34N4O/c1-22(2,3)18-14-17(15-19(20(18)28)23(4,5)6)16-26-10-12-27(13-11-26)21-24-8-7-9-25-21/h7-9,14-15,28H,10-13,16H2,1-6H3
InChIKeyFCIKOMOTTGBTGY-UHFFFAOYSA-N
MW382.55 g/mol
LogP4.10
Rot. Bonds3

About 2,6-ditert-butyl-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenol

2,6-ditert-butyl-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenol (PubChem CID 2837847) has the molecular formula C23H34N4O and a molecular weight of 382.55 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenol
PubChem CID2837847
Molecular FormulaC23H34N4O
Molecular Weight382.55 g/mol
Exact Mass382.27
IUPAC Name2,6-ditert-butyl-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenol
SMILESCC(C)(C)c1cc(CN2CCN(c3ncccn3)CC2)cc(C(C)(C)C)c1O
InChIInChI=1S/C23H34N4O/c1-22(2,3)18-14-17(15-19(20(18)28)23(4,5)6)16-26-10-12-27(13-11-26)21-24-8-7-9-25-21/h7-9,14-15,28H,10-13,16H2,1-6H3
InChIKeyFCIKOMOTTGBTGY-UHFFFAOYSA-N
XLogP4.10
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.55
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,6-ditert-butyl-4-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]phenol
CID 2095519
2-tert-butyl-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]pyridine-3-carbonitrile
CID 59848762
bis(2-methoxy-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenol);hydrate;tetrahydrochloride
CID 23618065
2-tert-butyl-4-[[13-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]methyl]-6-methylphenol
CID 11028199
2-methyl-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]benzenesulfonamide
CID 69189905
2-[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-1-yl]pyrimidine
CID 3756796
4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1H-pyridin-2-one
CID 53191798
2,6-ditert-butyl-4-[[4-[2-hydroxy-2-(4-methylphenyl)ethyl]piperazin-1-yl]methyl]phenol
CID 143932145
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine;chloride;hydrate
CID 45114229
N-(2-tert-butylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 109030534
N-[[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]methyl]acetamide
CID 11702585
5-methoxy-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenol
CID 3816451

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenol (CID 2837847) is 2,6-ditert-butyl-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenol is CC(C)(C)c1cc(CN2CCN(c3ncccn3)CC2)cc(C(C)(C)C)c1O.
What is the InChIKey of 2,6-ditert-butyl-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenol?
The InChIKey is FCIKOMOTTGBTGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O/c1-22(2,3)18-14-17(15-19(20(18)28)23(4,5)6)16-26-10-12-27(13-11-26)21-24-8-7-9-25-21/h7-9,14-15,28H,10-13,16H2,1-6H3.
What are the key properties of 2,6-ditert-butyl-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenol?
2,6-ditert-butyl-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenol has a molecular weight of 382.55 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenol is sourced from PubChem (CID 2837847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).