2-[4-[2-amino-5-(2-chloro-4-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]ethanol

C16H19ClFN5O2 — CID 18432543

IUPAC2-[4-[2-amino-5-(2-chloro-4-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]ethanol
SMILESNc1ncc(Oc2ccc(F)cc2Cl)c(N2CCN(CCO)CC2)n1
InChIInChI=1S/C16H19ClFN5O2/c17-12-9-11(18)1-2-13(12)25-14-10-20-16(19)21-15(14)23-5-3-22(4-6-23)7-8-24/h1-2,9-10,24H,3-8H2,(H2,19,20,21)
InChIKeyKPCXUPRJFLUPHL-UHFFFAOYSA-N
MW367.81 g/mol
LogP1.76
Rot. Bonds5

About 2-[4-[2-amino-5-(2-chloro-4-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]ethanol

2-[4-[2-amino-5-(2-chloro-4-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]ethanol (PubChem CID 18432543) has the molecular formula C16H19ClFN5O2 and a molecular weight of 367.81 g/mol. Its IUPAC name is 2-[4-[2-amino-5-(2-chloro-4-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[2-amino-5-(2-chloro-4-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]ethanol
PubChem CID18432543
Molecular FormulaC16H19ClFN5O2
Molecular Weight367.81 g/mol
Exact Mass367.12
IUPAC Name2-[4-[2-amino-5-(2-chloro-4-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]ethanol
SMILESNc1ncc(Oc2ccc(F)cc2Cl)c(N2CCN(CCO)CC2)n1
InChIInChI=1S/C16H19ClFN5O2/c17-12-9-11(18)1-2-13(12)25-14-10-20-16(19)21-15(14)23-5-3-22(4-6-23)7-8-24/h1-2,9-10,24H,3-8H2,(H2,19,20,21)
InChIKeyKPCXUPRJFLUPHL-UHFFFAOYSA-N
XLogP1.76
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.81
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-amino-5-(2-chloro-4-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[2-amino-5-(2-chloro-4-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]ethanol (CID 18432543) is 2-[4-[2-amino-5-(2-chloro-4-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[2-amino-5-(2-chloro-4-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[2-amino-5-(2-chloro-4-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]ethanol is Nc1ncc(Oc2ccc(F)cc2Cl)c(N2CCN(CCO)CC2)n1.
What is the InChIKey of 2-[4-[2-amino-5-(2-chloro-4-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]ethanol?
The InChIKey is KPCXUPRJFLUPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClFN5O2/c17-12-9-11(18)1-2-13(12)25-14-10-20-16(19)21-15(14)23-5-3-22(4-6-23)7-8-24/h1-2,9-10,24H,3-8H2,(H2,19,20,21).
What are the key properties of 2-[4-[2-amino-5-(2-chloro-4-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]ethanol?
2-[4-[2-amino-5-(2-chloro-4-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]ethanol has a molecular weight of 367.81 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-amino-5-(2-chloro-4-fluorophenoxy)pyrimidin-4-yl]piperazin-1-yl]ethanol is sourced from PubChem (CID 18432543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).