2-[4-[5-(4-chlorophenoxy)-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanol

C21H29ClN6O2 — CID 18432492

IUPAC2-[4-[5-(4-chlorophenoxy)-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanol
SMILESCN1CCN(c2ncc(Oc3ccc(Cl)cc3)c(N3CCN(CCO)CC3)n2)CC1
InChIInChI=1S/C21H29ClN6O2/c1-25-6-10-28(11-7-25)21-23-16-19(30-18-4-2-17(22)3-5-18)20(24-21)27-12-8-26(9-13-27)14-15-29/h2-5,16,29H,6-15H2,1H3
InChIKeySYRWKJLWLSYRNK-UHFFFAOYSA-N
MW432.96 g/mol
LogP1.79
Rot. Bonds6

About 2-[4-[5-(4-chlorophenoxy)-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanol

2-[4-[5-(4-chlorophenoxy)-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanol (PubChem CID 18432492) has the molecular formula C21H29ClN6O2 and a molecular weight of 432.96 g/mol. Its IUPAC name is 2-[4-[5-(4-chlorophenoxy)-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[5-(4-chlorophenoxy)-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanol
PubChem CID18432492
Molecular FormulaC21H29ClN6O2
Molecular Weight432.96 g/mol
Exact Mass432.20
IUPAC Name2-[4-[5-(4-chlorophenoxy)-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanol
SMILESCN1CCN(c2ncc(Oc3ccc(Cl)cc3)c(N3CCN(CCO)CC3)n2)CC1
InChIInChI=1S/C21H29ClN6O2/c1-25-6-10-28(11-7-25)21-23-16-19(30-18-4-2-17(22)3-5-18)20(24-21)27-12-8-26(9-13-27)14-15-29/h2-5,16,29H,6-15H2,1H3
InChIKeySYRWKJLWLSYRNK-UHFFFAOYSA-N
XLogP1.79
TPSA68.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.96
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(4-chlorophenoxy)-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[5-(4-chlorophenoxy)-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanol (CID 18432492) is 2-[4-[5-(4-chlorophenoxy)-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[5-(4-chlorophenoxy)-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[5-(4-chlorophenoxy)-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanol is CN1CCN(c2ncc(Oc3ccc(Cl)cc3)c(N3CCN(CCO)CC3)n2)CC1.
What is the InChIKey of 2-[4-[5-(4-chlorophenoxy)-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanol?
The InChIKey is SYRWKJLWLSYRNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN6O2/c1-25-6-10-28(11-7-25)21-23-16-19(30-18-4-2-17(22)3-5-18)20(24-21)27-12-8-26(9-13-27)14-15-29/h2-5,16,29H,6-15H2,1H3.
What are the key properties of 2-[4-[5-(4-chlorophenoxy)-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanol?
2-[4-[5-(4-chlorophenoxy)-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanol has a molecular weight of 432.96 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(4-chlorophenoxy)-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanol is sourced from PubChem (CID 18432492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).