2-[4-[1-(1-cyclohexyltetrazol-5-yl)butyl]piperazin-1-yl]pyrimidine;hydrochloride

C19H31ClN8 — CID 6603034

IUPAC2-[4-[1-(1-cyclohexyltetrazol-5-yl)butyl]piperazin-1-yl]pyrimidine;hydrochloride
SMILESCCCC(c1nnnn1C1CCCCC1)N1CCN(c2ncccn2)CC1.Cl
InChIInChI=1S/C19H30N8.ClH/c1-2-7-17(18-22-23-24-27(18)16-8-4-3-5-9-16)25-12-14-26(15-13-25)19-20-10-6-11-21-19;/h6,10-11,16-17H,2-5,7-9,12-15H2,1H3;1H
InChIKeyKUTXDRHTXIAHQF-UHFFFAOYSA-N
MW406.97 g/mol
LogP3.05
Rot. Bonds6

About 2-[4-[1-(1-cyclohexyltetrazol-5-yl)butyl]piperazin-1-yl]pyrimidine;hydrochloride

2-[4-[1-(1-cyclohexyltetrazol-5-yl)butyl]piperazin-1-yl]pyrimidine;hydrochloride (PubChem CID 6603034) has the molecular formula C19H31ClN8 and a molecular weight of 406.97 g/mol. Its IUPAC name is 2-[4-[1-(1-cyclohexyltetrazol-5-yl)butyl]piperazin-1-yl]pyrimidine;hydrochloride.

Molecular Properties

Compound Name2-[4-[1-(1-cyclohexyltetrazol-5-yl)butyl]piperazin-1-yl]pyrimidine;hydrochloride
PubChem CID6603034
Molecular FormulaC19H31ClN8
Molecular Weight406.97 g/mol
Exact Mass406.24
IUPAC Name2-[4-[1-(1-cyclohexyltetrazol-5-yl)butyl]piperazin-1-yl]pyrimidine;hydrochloride
SMILESCCCC(c1nnnn1C1CCCCC1)N1CCN(c2ncccn2)CC1.Cl
InChIInChI=1S/C19H30N8.ClH/c1-2-7-17(18-22-23-24-27(18)16-8-4-3-5-9-16)25-12-14-26(15-13-25)19-20-10-6-11-21-19;/h6,10-11,16-17H,2-5,7-9,12-15H2,1H3;1H
InChIKeyKUTXDRHTXIAHQF-UHFFFAOYSA-N
XLogP3.05
TPSA75.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.97
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(1-cyclohexyltetrazol-5-yl)butyl]piperazin-1-yl]pyrimidine;hydrochloride?
The IUPAC name of 2-[4-[1-(1-cyclohexyltetrazol-5-yl)butyl]piperazin-1-yl]pyrimidine;hydrochloride (CID 6603034) is 2-[4-[1-(1-cyclohexyltetrazol-5-yl)butyl]piperazin-1-yl]pyrimidine;hydrochloride.
What is the SMILES notation for 2-[4-[1-(1-cyclohexyltetrazol-5-yl)butyl]piperazin-1-yl]pyrimidine;hydrochloride?
The canonical SMILES for 2-[4-[1-(1-cyclohexyltetrazol-5-yl)butyl]piperazin-1-yl]pyrimidine;hydrochloride is CCCC(c1nnnn1C1CCCCC1)N1CCN(c2ncccn2)CC1.Cl.
What is the InChIKey of 2-[4-[1-(1-cyclohexyltetrazol-5-yl)butyl]piperazin-1-yl]pyrimidine;hydrochloride?
The InChIKey is KUTXDRHTXIAHQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N8.ClH/c1-2-7-17(18-22-23-24-27(18)16-8-4-3-5-9-16)25-12-14-26(15-13-25)19-20-10-6-11-21-19;/h6,10-11,16-17H,2-5,7-9,12-15H2,1H3;1H.
What are the key properties of 2-[4-[1-(1-cyclohexyltetrazol-5-yl)butyl]piperazin-1-yl]pyrimidine;hydrochloride?
2-[4-[1-(1-cyclohexyltetrazol-5-yl)butyl]piperazin-1-yl]pyrimidine;hydrochloride has a molecular weight of 406.97 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(1-cyclohexyltetrazol-5-yl)butyl]piperazin-1-yl]pyrimidine;hydrochloride is sourced from PubChem (CID 6603034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).