4-[4-[3-(1-benzothiophen-3-yl)propyl]-2-methylpiperazin-1-yl]-5-methoxypyrimidine;hydrochloride

C21H27ClN4OS — CID 19081475

IUPAC4-[4-[3-(1-benzothiophen-3-yl)propyl]-2-methylpiperazin-1-yl]-5-methoxypyrimidine;hydrochloride
SMILESCOc1cncnc1N1CCN(CCCc2csc3ccccc23)CC1C.Cl
InChIInChI=1S/C21H26N4OS.ClH/c1-16-13-24(10-11-25(16)21-19(26-2)12-22-15-23-21)9-5-6-17-14-27-20-8-4-3-7-18(17)20;/h3-4,7-8,12,14-16H,5-6,9-11,13H2,1-2H3;1H
InChIKeyOFDVGXXEXJVJMB-UHFFFAOYSA-N
MW418.99 g/mol
LogP4.26
Rot. Bonds6

About 4-[4-[3-(1-benzothiophen-3-yl)propyl]-2-methylpiperazin-1-yl]-5-methoxypyrimidine;hydrochloride

4-[4-[3-(1-benzothiophen-3-yl)propyl]-2-methylpiperazin-1-yl]-5-methoxypyrimidine;hydrochloride (PubChem CID 19081475) has the molecular formula C21H27ClN4OS and a molecular weight of 418.99 g/mol. Its IUPAC name is 4-[4-[3-(1-benzothiophen-3-yl)propyl]-2-methylpiperazin-1-yl]-5-methoxypyrimidine;hydrochloride.

Molecular Properties

Compound Name4-[4-[3-(1-benzothiophen-3-yl)propyl]-2-methylpiperazin-1-yl]-5-methoxypyrimidine;hydrochloride
PubChem CID19081475
Molecular FormulaC21H27ClN4OS
Molecular Weight418.99 g/mol
Exact Mass418.16
IUPAC Name4-[4-[3-(1-benzothiophen-3-yl)propyl]-2-methylpiperazin-1-yl]-5-methoxypyrimidine;hydrochloride
SMILESCOc1cncnc1N1CCN(CCCc2csc3ccccc23)CC1C.Cl
InChIInChI=1S/C21H26N4OS.ClH/c1-16-13-24(10-11-25(16)21-19(26-2)12-22-15-23-21)9-5-6-17-14-27-20-8-4-3-7-18(17)20;/h3-4,7-8,12,14-16H,5-6,9-11,13H2,1-2H3;1H
InChIKeyOFDVGXXEXJVJMB-UHFFFAOYSA-N
XLogP4.26
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.99
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(1-benzothiophen-3-yl)propyl]-2-methylpiperazin-1-yl]-5-methoxypyrimidine;hydrochloride?
The IUPAC name of 4-[4-[3-(1-benzothiophen-3-yl)propyl]-2-methylpiperazin-1-yl]-5-methoxypyrimidine;hydrochloride (CID 19081475) is 4-[4-[3-(1-benzothiophen-3-yl)propyl]-2-methylpiperazin-1-yl]-5-methoxypyrimidine;hydrochloride.
What is the SMILES notation for 4-[4-[3-(1-benzothiophen-3-yl)propyl]-2-methylpiperazin-1-yl]-5-methoxypyrimidine;hydrochloride?
The canonical SMILES for 4-[4-[3-(1-benzothiophen-3-yl)propyl]-2-methylpiperazin-1-yl]-5-methoxypyrimidine;hydrochloride is COc1cncnc1N1CCN(CCCc2csc3ccccc23)CC1C.Cl.
What is the InChIKey of 4-[4-[3-(1-benzothiophen-3-yl)propyl]-2-methylpiperazin-1-yl]-5-methoxypyrimidine;hydrochloride?
The InChIKey is OFDVGXXEXJVJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4OS.ClH/c1-16-13-24(10-11-25(16)21-19(26-2)12-22-15-23-21)9-5-6-17-14-27-20-8-4-3-7-18(17)20;/h3-4,7-8,12,14-16H,5-6,9-11,13H2,1-2H3;1H.
What are the key properties of 4-[4-[3-(1-benzothiophen-3-yl)propyl]-2-methylpiperazin-1-yl]-5-methoxypyrimidine;hydrochloride?
4-[4-[3-(1-benzothiophen-3-yl)propyl]-2-methylpiperazin-1-yl]-5-methoxypyrimidine;hydrochloride has a molecular weight of 418.99 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(1-benzothiophen-3-yl)propyl]-2-methylpiperazin-1-yl]-5-methoxypyrimidine;hydrochloride is sourced from PubChem (CID 19081475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).