4-[4-(2-chlorophenyl)piperidin-4-yl]-2-(1,2,4-triazol-1-ylmethyl)pyrimidine;hydrochloride

C18H20Cl2N6 — CID 154894101

IUPAC4-[4-(2-chlorophenyl)piperidin-4-yl]-2-(1,2,4-triazol-1-ylmethyl)pyrimidine;hydrochloride
SMILESCl.Clc1ccccc1C1(c2ccnc(Cn3cncn3)n2)CCNCC1
InChIInChI=1S/C18H19ClN6.ClH/c19-15-4-2-1-3-14(15)18(6-9-20-10-7-18)16-5-8-22-17(24-16)11-25-13-21-12-23-25;/h1-5,8,12-13,20H,6-7,9-11H2;1H
InChIKeyODDVAFXHHDMJJV-UHFFFAOYSA-N
MW391.31 g/mol
LogP2.86
Rot. Bonds4

About 4-[4-(2-chlorophenyl)piperidin-4-yl]-2-(1,2,4-triazol-1-ylmethyl)pyrimidine;hydrochloride

4-[4-(2-chlorophenyl)piperidin-4-yl]-2-(1,2,4-triazol-1-ylmethyl)pyrimidine;hydrochloride (PubChem CID 154894101) has the molecular formula C18H20Cl2N6 and a molecular weight of 391.31 g/mol. Its IUPAC name is 4-[4-(2-chlorophenyl)piperidin-4-yl]-2-(1,2,4-triazol-1-ylmethyl)pyrimidine;hydrochloride.

Molecular Properties

Compound Name4-[4-(2-chlorophenyl)piperidin-4-yl]-2-(1,2,4-triazol-1-ylmethyl)pyrimidine;hydrochloride
PubChem CID154894101
Molecular FormulaC18H20Cl2N6
Molecular Weight391.31 g/mol
Exact Mass390.11
IUPAC Name4-[4-(2-chlorophenyl)piperidin-4-yl]-2-(1,2,4-triazol-1-ylmethyl)pyrimidine;hydrochloride
SMILESCl.Clc1ccccc1C1(c2ccnc(Cn3cncn3)n2)CCNCC1
InChIInChI=1S/C18H19ClN6.ClH/c19-15-4-2-1-3-14(15)18(6-9-20-10-7-18)16-5-8-22-17(24-16)11-25-13-21-12-23-25;/h1-5,8,12-13,20H,6-7,9-11H2;1H
InChIKeyODDVAFXHHDMJJV-UHFFFAOYSA-N
XLogP2.86
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.31
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-(2-chlorophenyl)piperidin-4-yl]-2-(phenoxymethyl)pyrimidine;hydrochloride
CID 154894486
4-[4-(2-chlorophenyl)piperidin-4-yl]-2-(ethoxymethyl)pyrimidine;hydrochloride
CID 154894507
N-benzyl-4-[4-(2-chlorophenyl)piperidin-4-yl]pyrimidin-2-amine;dihydrochloride
CID 154894565
4-[4-(2-chlorophenyl)piperidin-4-yl]-N-pentylpyrimidin-2-amine
CID 70785441
4-[4-(2-chlorophenyl)piperidin-4-yl]-N-piperidin-4-ylpyrimidin-2-amine
CID 70775017
4-[[4-[4-(2-chlorophenyl)piperidin-4-yl]pyrimidin-2-yl]amino]butan-1-ol
CID 70779708
(1S,4S)-2-[4-[4-(2-chlorophenyl)piperidin-4-yl]pyrimidin-2-yl]-5-methyl-2,5-diazabicyclo[2.2.1]heptane
CID 70734450
(3S)-1-[4-[4-(2-chlorophenyl)piperidin-4-yl]pyrimidin-2-yl]piperidin-3-ol
CID 95862936
4-[2-(4-chlorophenyl)ethenyl]-2-(1,2,4-triazol-1-ylmethyl)pyrimidine
CID 3269103
4-fluoro-4-(1,2,4-triazol-1-ylmethyl)piperidine
CID 84659622
1-[[2-(2-chlorophenyl)-3-(2,4-dichlorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole
CID 87405820
N-[(1R,2R)-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-2-(1,2,4-triazol-1-yl)acetamide
CID 56898268

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-chlorophenyl)piperidin-4-yl]-2-(1,2,4-triazol-1-ylmethyl)pyrimidine;hydrochloride?
The IUPAC name of 4-[4-(2-chlorophenyl)piperidin-4-yl]-2-(1,2,4-triazol-1-ylmethyl)pyrimidine;hydrochloride (CID 154894101) is 4-[4-(2-chlorophenyl)piperidin-4-yl]-2-(1,2,4-triazol-1-ylmethyl)pyrimidine;hydrochloride.
What is the SMILES notation for 4-[4-(2-chlorophenyl)piperidin-4-yl]-2-(1,2,4-triazol-1-ylmethyl)pyrimidine;hydrochloride?
The canonical SMILES for 4-[4-(2-chlorophenyl)piperidin-4-yl]-2-(1,2,4-triazol-1-ylmethyl)pyrimidine;hydrochloride is Cl.Clc1ccccc1C1(c2ccnc(Cn3cncn3)n2)CCNCC1.
What is the InChIKey of 4-[4-(2-chlorophenyl)piperidin-4-yl]-2-(1,2,4-triazol-1-ylmethyl)pyrimidine;hydrochloride?
The InChIKey is ODDVAFXHHDMJJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN6.ClH/c19-15-4-2-1-3-14(15)18(6-9-20-10-7-18)16-5-8-22-17(24-16)11-25-13-21-12-23-25;/h1-5,8,12-13,20H,6-7,9-11H2;1H.
What are the key properties of 4-[4-(2-chlorophenyl)piperidin-4-yl]-2-(1,2,4-triazol-1-ylmethyl)pyrimidine;hydrochloride?
4-[4-(2-chlorophenyl)piperidin-4-yl]-2-(1,2,4-triazol-1-ylmethyl)pyrimidine;hydrochloride has a molecular weight of 391.31 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-chlorophenyl)piperidin-4-yl]-2-(1,2,4-triazol-1-ylmethyl)pyrimidine;hydrochloride is sourced from PubChem (CID 154894101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).