ethyl (2S)-3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-(pyrimidin-2-ylamino)propanoate

C14H13F3N4O4 — CID 7035215

IUPACethyl (2S)-3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-(pyrimidin-2-ylamino)propanoate
SMILESCCOC(=O)[C@@](NC(=O)c1ccco1)(Nc1ncccn1)C(F)(F)F
InChIInChI=1S/C14H13F3N4O4/c1-2-24-11(23)13(14(15,16)17,21-12-18-6-4-7-19-12)20-10(22)9-5-3-8-25-9/h3-8H,2H2,1H3,(H,20,22)(H,18,19,21)/t13-/m1/s1
InChIKeyYQRUGDNBDOIHAB-CYBMUJFWSA-N
MW358.28 g/mol
LogP1.73
Rot. Bonds6

About ethyl (2S)-3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-(pyrimidin-2-ylamino)propanoate

ethyl (2S)-3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-(pyrimidin-2-ylamino)propanoate (PubChem CID 7035215) has the molecular formula C14H13F3N4O4 and a molecular weight of 358.28 g/mol. Its IUPAC name is ethyl (2S)-3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-(pyrimidin-2-ylamino)propanoate.

Molecular Properties

Compound Nameethyl (2S)-3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-(pyrimidin-2-ylamino)propanoate
PubChem CID7035215
Molecular FormulaC14H13F3N4O4
Molecular Weight358.28 g/mol
Exact Mass358.09
IUPAC Nameethyl (2S)-3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-(pyrimidin-2-ylamino)propanoate
SMILESCCOC(=O)[C@@](NC(=O)c1ccco1)(Nc1ncccn1)C(F)(F)F
InChIInChI=1S/C14H13F3N4O4/c1-2-24-11(23)13(14(15,16)17,21-12-18-6-4-7-19-12)20-10(22)9-5-3-8-25-9/h3-8H,2H2,1H3,(H,20,22)(H,18,19,21)/t13-/m1/s1
InChIKeyYQRUGDNBDOIHAB-CYBMUJFWSA-N
XLogP1.73
TPSA106.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.28
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-(pyrimidin-2-ylamino)propanoate?
The IUPAC name of ethyl (2S)-3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-(pyrimidin-2-ylamino)propanoate (CID 7035215) is ethyl (2S)-3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-(pyrimidin-2-ylamino)propanoate.
What is the SMILES notation for ethyl (2S)-3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-(pyrimidin-2-ylamino)propanoate?
The canonical SMILES for ethyl (2S)-3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-(pyrimidin-2-ylamino)propanoate is CCOC(=O)[C@@](NC(=O)c1ccco1)(Nc1ncccn1)C(F)(F)F.
What is the InChIKey of ethyl (2S)-3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-(pyrimidin-2-ylamino)propanoate?
The InChIKey is YQRUGDNBDOIHAB-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H13F3N4O4/c1-2-24-11(23)13(14(15,16)17,21-12-18-6-4-7-19-12)20-10(22)9-5-3-8-25-9/h3-8H,2H2,1H3,(H,20,22)(H,18,19,21)/t13-/m1/s1.
What are the key properties of ethyl (2S)-3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-(pyrimidin-2-ylamino)propanoate?
ethyl (2S)-3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-(pyrimidin-2-ylamino)propanoate has a molecular weight of 358.28 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-(pyrimidin-2-ylamino)propanoate is sourced from PubChem (CID 7035215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).