bis(2-methoxy-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenol);hydrate;tetrahydrochloride

C32H46Cl4N8O5 — CID 23618065

IUPACbis(2-methoxy-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenol);hydrate;tetrahydrochloride
SMILESCOc1cc(CN2CCN(c3ncccn3)CC2)ccc1O.COc1cc(CN2CCN(c3ncccn3)CC2)ccc1O.Cl.Cl.Cl.Cl.O
InChIInChI=1S/2C16H20N4O2.4ClH.H2O/c2*1-22-15-11-13(3-4-14(15)21)12-19-7-9-20(10-8-19)16-17-5-2-6-18-16;;;;;/h2*2-6,11,21H,7-10,12H2,1H3;4*1H;1H2
InChIKeyRTOOHMJXPVWYEW-UHFFFAOYSA-N
MW764.58 g/mol
LogP3.89
Rot. Bonds8

About bis(2-methoxy-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenol);hydrate;tetrahydrochloride

bis(2-methoxy-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenol);hydrate;tetrahydrochloride (PubChem CID 23618065) has the molecular formula C32H46Cl4N8O5 and a molecular weight of 764.58 g/mol. Its IUPAC name is bis(2-methoxy-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenol);hydrate;tetrahydrochloride.

Molecular Properties

Compound Namebis(2-methoxy-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenol);hydrate;tetrahydrochloride
PubChem CID23618065
Molecular FormulaC32H46Cl4N8O5
Molecular Weight764.58 g/mol
Exact Mass762.23
IUPAC Namebis(2-methoxy-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenol);hydrate;tetrahydrochloride
SMILESCOc1cc(CN2CCN(c3ncccn3)CC2)ccc1O.COc1cc(CN2CCN(c3ncccn3)CC2)ccc1O.Cl.Cl.Cl.Cl.O
InChIInChI=1S/2C16H20N4O2.4ClH.H2O/c2*1-22-15-11-13(3-4-14(15)21)12-19-7-9-20(10-8-19)16-17-5-2-6-18-16;;;;;/h2*2-6,11,21H,7-10,12H2,1H3;4*1H;1H2
InChIKeyRTOOHMJXPVWYEW-UHFFFAOYSA-N
XLogP3.89
TPSA154.94 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.58
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Related Compounds

2-[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-1-yl]pyrimidine
CID 3756796
2-[2-methoxy-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenoxy]-1-morpholin-4-ylethanone
CID 131938428
5-methoxy-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenol
CID 3816451
2-methoxy-4-[(4-methylpiperidin-1-yl)methyl]phenol
CID 82974482
2-methoxy-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenol
CID 82982082
2,6-ditert-butyl-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenol
CID 2837847
3-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid
CID 65054045
4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-methoxyphenol;oxalic acid
CID 2838108
2-methoxy-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenol
CID 82980620
2-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazin-1-yl]pyrimidine
CID 3788798
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyrimidine;chloride;hydrate
CID 45114229
2-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid
CID 65062599

Frequently Asked Questions

What is the IUPAC name of bis(2-methoxy-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenol);hydrate;tetrahydrochloride?
The IUPAC name of bis(2-methoxy-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenol);hydrate;tetrahydrochloride (CID 23618065) is bis(2-methoxy-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenol);hydrate;tetrahydrochloride.
What is the SMILES notation for bis(2-methoxy-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenol);hydrate;tetrahydrochloride?
The canonical SMILES for bis(2-methoxy-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenol);hydrate;tetrahydrochloride is COc1cc(CN2CCN(c3ncccn3)CC2)ccc1O.COc1cc(CN2CCN(c3ncccn3)CC2)ccc1O.Cl.Cl.Cl.Cl.O.
What is the InChIKey of bis(2-methoxy-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenol);hydrate;tetrahydrochloride?
The InChIKey is RTOOHMJXPVWYEW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H20N4O2.4ClH.H2O/c2*1-22-15-11-13(3-4-14(15)21)12-19-7-9-20(10-8-19)16-17-5-2-6-18-16;;;;;/h2*2-6,11,21H,7-10,12H2,1H3;4*1H;1H2.
What are the key properties of bis(2-methoxy-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenol);hydrate;tetrahydrochloride?
bis(2-methoxy-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenol);hydrate;tetrahydrochloride has a molecular weight of 764.58 g/mol, XLogP of 3.89, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methoxy-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenol);hydrate;tetrahydrochloride is sourced from PubChem (CID 23618065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).