ethyl 2,2-difluoro-2-[4-(pyrimidin-2-ylamino)phenyl]acetate

C14H13F2N3O2 — CID 162400453

IUPACethyl 2,2-difluoro-2-[4-(pyrimidin-2-ylamino)phenyl]acetate
SMILESCCOC(=O)C(F)(F)c1ccc(Nc2ncccn2)cc1
InChIInChI=1S/C14H13F2N3O2/c1-2-21-12(20)14(15,16)10-4-6-11(7-5-10)19-13-17-8-3-9-18-13/h3-9H,2H2,1H3,(H,17,18,19)
InChIKeyRFGAEAQYUNSPGO-UHFFFAOYSA-N
MW293.27 g/mol
LogP2.88
Rot. Bonds5

About ethyl 2,2-difluoro-2-[4-(pyrimidin-2-ylamino)phenyl]acetate

ethyl 2,2-difluoro-2-[4-(pyrimidin-2-ylamino)phenyl]acetate (PubChem CID 162400453) has the molecular formula C14H13F2N3O2 and a molecular weight of 293.27 g/mol. Its IUPAC name is ethyl 2,2-difluoro-2-[4-(pyrimidin-2-ylamino)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-2-[4-(pyrimidin-2-ylamino)phenyl]acetate
PubChem CID162400453
Molecular FormulaC14H13F2N3O2
Molecular Weight293.27 g/mol
Exact Mass293.10
IUPAC Nameethyl 2,2-difluoro-2-[4-(pyrimidin-2-ylamino)phenyl]acetate
SMILESCCOC(=O)C(F)(F)c1ccc(Nc2ncccn2)cc1
InChIInChI=1S/C14H13F2N3O2/c1-2-21-12(20)14(15,16)10-4-6-11(7-5-10)19-13-17-8-3-9-18-13/h3-9H,2H2,1H3,(H,17,18,19)
InChIKeyRFGAEAQYUNSPGO-UHFFFAOYSA-N
XLogP2.88
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.27
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[4-[4-(2-ethoxy-1,1-difluoro-2-oxoethyl)phenyl]phenyl]-2,2-difluoroacetate
CID 58543748
ethyl 2-(4-ethoxyphenyl)-2,2-difluoroacetate
CID 62395381
ethyl 2,2-difluoro-2-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]acetate
CID 142688452
ethyl 2,2-difluoro-2-(3-pyrimidin-2-ylphenyl)acetate
CID 162398710
ethyl 2,2-difluoro-2-(4-propoxyphenyl)acetate
CID 55120663
ethyl 2,2-difluoro-2-(2-fluoro-4-pyridinyl)acetate
CID 170947614
ethyl 2-(4-ethylsulfanylphenyl)-2,2-difluoroacetate
CID 125472129
ethyl 2,2-difluoro-2-naphthalen-2-ylacetate
CID 12585543
ethyl 2-(4-cyclopropylphenyl)-2,2-difluoroacetate
CID 118647046
ethyl 2,2-difluoro-2-[4-(4-methoxyphenyl)phenyl]acetate
CID 46220012
N-[4-(pyrimidin-2-ylamino)phenyl]acetamide
CID 123760459
tert-butyl 4-(2-ethoxy-1,1-difluoro-2-oxoethyl)benzoate
CID 162398541

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-2-[4-(pyrimidin-2-ylamino)phenyl]acetate?
The IUPAC name of ethyl 2,2-difluoro-2-[4-(pyrimidin-2-ylamino)phenyl]acetate (CID 162400453) is ethyl 2,2-difluoro-2-[4-(pyrimidin-2-ylamino)phenyl]acetate.
What is the SMILES notation for ethyl 2,2-difluoro-2-[4-(pyrimidin-2-ylamino)phenyl]acetate?
The canonical SMILES for ethyl 2,2-difluoro-2-[4-(pyrimidin-2-ylamino)phenyl]acetate is CCOC(=O)C(F)(F)c1ccc(Nc2ncccn2)cc1.
What is the InChIKey of ethyl 2,2-difluoro-2-[4-(pyrimidin-2-ylamino)phenyl]acetate?
The InChIKey is RFGAEAQYUNSPGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2N3O2/c1-2-21-12(20)14(15,16)10-4-6-11(7-5-10)19-13-17-8-3-9-18-13/h3-9H,2H2,1H3,(H,17,18,19).
What are the key properties of ethyl 2,2-difluoro-2-[4-(pyrimidin-2-ylamino)phenyl]acetate?
ethyl 2,2-difluoro-2-[4-(pyrimidin-2-ylamino)phenyl]acetate has a molecular weight of 293.27 g/mol, XLogP of 2.88, 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-(pyrimidin-2-ylamino)phenyl]acetate is sourced from PubChem (CID 162400453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).