ethyl 2,2-difluoro-2-[4-[(5-methylpyrimidin-2-yl)amino]phenyl]acetate

C15H15F2N3O2 — CID 162398554

IUPACethyl 2,2-difluoro-2-[4-[(5-methylpyrimidin-2-yl)amino]phenyl]acetate
SMILESCCOC(=O)C(F)(F)c1ccc(Nc2ncc(C)cn2)cc1
InChIInChI=1S/C15H15F2N3O2/c1-3-22-13(21)15(16,17)11-4-6-12(7-5-11)20-14-18-8-10(2)9-19-14/h4-9H,3H2,1-2H3,(H,18,19,20)
InChIKeyWVOWVFVGGQTZQM-UHFFFAOYSA-N
MW307.30 g/mol
LogP3.18
Rot. Bonds5

About ethyl 2,2-difluoro-2-[4-[(5-methylpyrimidin-2-yl)amino]phenyl]acetate

ethyl 2,2-difluoro-2-[4-[(5-methylpyrimidin-2-yl)amino]phenyl]acetate (PubChem CID 162398554) has the molecular formula C15H15F2N3O2 and a molecular weight of 307.30 g/mol. Its IUPAC name is ethyl 2,2-difluoro-2-[4-[(5-methylpyrimidin-2-yl)amino]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-2-[4-[(5-methylpyrimidin-2-yl)amino]phenyl]acetate
PubChem CID162398554
Molecular FormulaC15H15F2N3O2
Molecular Weight307.30 g/mol
Exact Mass307.11
IUPAC Nameethyl 2,2-difluoro-2-[4-[(5-methylpyrimidin-2-yl)amino]phenyl]acetate
SMILESCCOC(=O)C(F)(F)c1ccc(Nc2ncc(C)cn2)cc1
InChIInChI=1S/C15H15F2N3O2/c1-3-22-13(21)15(16,17)11-4-6-12(7-5-11)20-14-18-8-10(2)9-19-14/h4-9H,3H2,1-2H3,(H,18,19,20)
InChIKeyWVOWVFVGGQTZQM-UHFFFAOYSA-N
XLogP3.18
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.30
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-2-[4-[(5-methylpyrimidin-2-yl)amino]phenyl]acetate?
The IUPAC name of ethyl 2,2-difluoro-2-[4-[(5-methylpyrimidin-2-yl)amino]phenyl]acetate (CID 162398554) is ethyl 2,2-difluoro-2-[4-[(5-methylpyrimidin-2-yl)amino]phenyl]acetate.
What is the SMILES notation for ethyl 2,2-difluoro-2-[4-[(5-methylpyrimidin-2-yl)amino]phenyl]acetate?
The canonical SMILES for ethyl 2,2-difluoro-2-[4-[(5-methylpyrimidin-2-yl)amino]phenyl]acetate is CCOC(=O)C(F)(F)c1ccc(Nc2ncc(C)cn2)cc1.
What is the InChIKey of ethyl 2,2-difluoro-2-[4-[(5-methylpyrimidin-2-yl)amino]phenyl]acetate?
The InChIKey is WVOWVFVGGQTZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2N3O2/c1-3-22-13(21)15(16,17)11-4-6-12(7-5-11)20-14-18-8-10(2)9-19-14/h4-9H,3H2,1-2H3,(H,18,19,20).
What are the key properties of ethyl 2,2-difluoro-2-[4-[(5-methylpyrimidin-2-yl)amino]phenyl]acetate?
ethyl 2,2-difluoro-2-[4-[(5-methylpyrimidin-2-yl)amino]phenyl]acetate has a molecular weight of 307.30 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-2-[4-[(5-methylpyrimidin-2-yl)amino]phenyl]acetate is sourced from PubChem (CID 162398554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).