2-[4-[6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]piperazin-1-yl]ethanol

C20H23ClN6O — CID 156866176

IUPAC2-[4-[6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]piperazin-1-yl]ethanol
SMILESCn1cc(-c2nc(-c3ccc(Cl)cc3)cc(N3CCN(CCO)CC3)n2)cn1
InChIInChI=1S/C20H23ClN6O/c1-25-14-16(13-22-25)20-23-18(15-2-4-17(21)5-3-15)12-19(24-20)27-8-6-26(7-9-27)10-11-28/h2-5,12-14,28H,6-11H2,1H3
InChIKeySCPJBZGURQAJQU-UHFFFAOYSA-N
MW398.90 g/mol
LogP2.31
Rot. Bonds5

About 2-[4-[6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]piperazin-1-yl]ethanol

2-[4-[6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]piperazin-1-yl]ethanol (PubChem CID 156866176) has the molecular formula C20H23ClN6O and a molecular weight of 398.90 g/mol. Its IUPAC name is 2-[4-[6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]piperazin-1-yl]ethanol
PubChem CID156866176
Molecular FormulaC20H23ClN6O
Molecular Weight398.90 g/mol
Exact Mass398.16
IUPAC Name2-[4-[6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]piperazin-1-yl]ethanol
SMILESCn1cc(-c2nc(-c3ccc(Cl)cc3)cc(N3CCN(CCO)CC3)n2)cn1
InChIInChI=1S/C20H23ClN6O/c1-25-14-16(13-22-25)20-23-18(15-2-4-17(21)5-3-15)12-19(24-20)27-8-6-26(7-9-27)10-11-28/h2-5,12-14,28H,6-11H2,1H3
InChIKeySCPJBZGURQAJQU-UHFFFAOYSA-N
XLogP2.31
TPSA70.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.90
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]piperazin-1-yl]ethanol (CID 156866176) is 2-[4-[6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]piperazin-1-yl]ethanol is Cn1cc(-c2nc(-c3ccc(Cl)cc3)cc(N3CCN(CCO)CC3)n2)cn1.
What is the InChIKey of 2-[4-[6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]piperazin-1-yl]ethanol?
The InChIKey is SCPJBZGURQAJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN6O/c1-25-14-16(13-22-25)20-23-18(15-2-4-17(21)5-3-15)12-19(24-20)27-8-6-26(7-9-27)10-11-28/h2-5,12-14,28H,6-11H2,1H3.
What are the key properties of 2-[4-[6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]piperazin-1-yl]ethanol?
2-[4-[6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]piperazin-1-yl]ethanol has a molecular weight of 398.90 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-(4-chlorophenyl)-2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]piperazin-1-yl]ethanol is sourced from PubChem (CID 156866176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).