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

C12H12ClFN4O2 — CID 22380499

IUPAC2-[[2-amino-5-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]amino]ethanol
SMILESNc1ncc(Oc2ccc(Cl)cc2F)c(NCCO)n1
InChIInChI=1S/C12H12ClFN4O2/c13-7-1-2-9(8(14)5-7)20-10-6-17-12(15)18-11(10)16-3-4-19/h1-2,5-6,19H,3-4H2,(H3,15,16,17,18)
InChIKeyHQHHLBFGVUWFOG-UHFFFAOYSA-N
MW298.70 g/mol
LogP2.05
Rot. Bonds5

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

2-[[2-amino-5-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]amino]ethanol (PubChem CID 22380499) has the molecular formula C12H12ClFN4O2 and a molecular weight of 298.70 g/mol. Its IUPAC name is 2-[[2-amino-5-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[2-amino-5-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]amino]ethanol
PubChem CID22380499
Molecular FormulaC12H12ClFN4O2
Molecular Weight298.70 g/mol
Exact Mass298.06
IUPAC Name2-[[2-amino-5-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]amino]ethanol
SMILESNc1ncc(Oc2ccc(Cl)cc2F)c(NCCO)n1
InChIInChI=1S/C12H12ClFN4O2/c13-7-1-2-9(8(14)5-7)20-10-6-17-12(15)18-11(10)16-3-4-19/h1-2,5-6,19H,3-4H2,(H3,15,16,17,18)
InChIKeyHQHHLBFGVUWFOG-UHFFFAOYSA-N
XLogP2.05
TPSA93.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.70
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-amino-5-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]amino]ethanol?
The IUPAC name of 2-[[2-amino-5-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]amino]ethanol (CID 22380499) is 2-[[2-amino-5-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]amino]ethanol.
What is the SMILES notation for 2-[[2-amino-5-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]amino]ethanol?
The canonical SMILES for 2-[[2-amino-5-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]amino]ethanol is Nc1ncc(Oc2ccc(Cl)cc2F)c(NCCO)n1.
What is the InChIKey of 2-[[2-amino-5-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]amino]ethanol?
The InChIKey is HQHHLBFGVUWFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN4O2/c13-7-1-2-9(8(14)5-7)20-10-6-17-12(15)18-11(10)16-3-4-19/h1-2,5-6,19H,3-4H2,(H3,15,16,17,18).
What are the key properties of 2-[[2-amino-5-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]amino]ethanol?
2-[[2-amino-5-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]amino]ethanol has a molecular weight of 298.70 g/mol, XLogP of 2.05, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-amino-5-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]amino]ethanol is sourced from PubChem (CID 22380499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).