2-bromo-6-methoxy-4-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]phenol

C16H20BrN4O2+ — CID 7446386

IUPAC2-bromo-6-methoxy-4-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]phenol
SMILESCOc1cc(C[NH+]2CCN(c3ncccn3)CC2)cc(Br)c1O
InChIInChI=1S/C16H19BrN4O2/c1-23-14-10-12(9-13(17)15(14)22)11-20-5-7-21(8-6-20)16-18-3-2-4-19-16/h2-4,9-10,22H,5-8,11H2,1H3/p+1
InChIKeyWSERILGMUPGKPF-UHFFFAOYSA-O
MW380.27 g/mol
LogP0.86
Rot. Bonds4

About 2-bromo-6-methoxy-4-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]phenol

2-bromo-6-methoxy-4-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]phenol (PubChem CID 7446386) has the molecular formula C16H20BrN4O2+ and a molecular weight of 380.27 g/mol. Its IUPAC name is 2-bromo-6-methoxy-4-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]phenol.

Molecular Properties

Compound Name2-bromo-6-methoxy-4-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]phenol
PubChem CID7446386
Molecular FormulaC16H20BrN4O2+
Molecular Weight380.27 g/mol
Exact Mass379.08
IUPAC Name2-bromo-6-methoxy-4-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]phenol
SMILESCOc1cc(C[NH+]2CCN(c3ncccn3)CC2)cc(Br)c1O
InChIInChI=1S/C16H19BrN4O2/c1-23-14-10-12(9-13(17)15(14)22)11-20-5-7-21(8-6-20)16-18-3-2-4-19-16/h2-4,9-10,22H,5-8,11H2,1H3/p+1
InChIKeyWSERILGMUPGKPF-UHFFFAOYSA-O
XLogP0.86
TPSA62.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.27
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-2-bromo-6-methoxyphenol
CID 6961942
2,6-dimethoxy-4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]phenol
CID 6961984
2-[4-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazin-4-ium-1-yl]pyrimidine
CID 7446430
4-(azocan-1-ium-1-ylmethyl)-2,6-dimethoxyphenol
CID 6940243
4-[[4-[(3-bromophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-2,6-dimethoxyphenol
CID 7028467
2-[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-1-yl]pyrimidine
CID 3756796
2-bromo-6-methoxy-4-[(4-phenylpiperazin-1-yl)methyl]phenol
CID 1067956
2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]phenol
CID 7445351
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8595564
N-[4-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]phenyl]acetamide
CID 7446364
2-bromo-4-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-6-methoxyphenol
CID 1376813
2-bromo-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-6-methoxyphenol
CID 2838540

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-methoxy-4-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]phenol?
The IUPAC name of 2-bromo-6-methoxy-4-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]phenol (CID 7446386) is 2-bromo-6-methoxy-4-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]phenol.
What is the SMILES notation for 2-bromo-6-methoxy-4-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]phenol?
The canonical SMILES for 2-bromo-6-methoxy-4-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]phenol is COc1cc(C[NH+]2CCN(c3ncccn3)CC2)cc(Br)c1O.
What is the InChIKey of 2-bromo-6-methoxy-4-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]phenol?
The InChIKey is WSERILGMUPGKPF-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H19BrN4O2/c1-23-14-10-12(9-13(17)15(14)22)11-20-5-7-21(8-6-20)16-18-3-2-4-19-16/h2-4,9-10,22H,5-8,11H2,1H3/p+1.
What are the key properties of 2-bromo-6-methoxy-4-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]phenol?
2-bromo-6-methoxy-4-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]phenol has a molecular weight of 380.27 g/mol, XLogP of 0.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-methoxy-4-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]phenol is sourced from PubChem (CID 7446386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).