ethyl 3-amino-2-[4-(3,3-difluoroazetidin-1-yl)pyrimidin-2-yl]prop-2-enoate

C12H14F2N4O2 — CID 174097840

IUPACethyl 3-amino-2-[4-(3,3-difluoroazetidin-1-yl)pyrimidin-2-yl]prop-2-enoate
SMILESCCOC(=O)C(=CN)c1nccc(N2CC(F)(F)C2)n1
InChIInChI=1S/C12H14F2N4O2/c1-2-20-11(19)8(5-15)10-16-4-3-9(17-10)18-6-12(13,14)7-18/h3-5H,2,6-7,15H2,1H3
InChIKeyGYQPOIIIDRZARX-UHFFFAOYSA-N
MW284.27 g/mol
LogP0.79
Rot. Bonds4

About ethyl 3-amino-2-[4-(3,3-difluoroazetidin-1-yl)pyrimidin-2-yl]prop-2-enoate

ethyl 3-amino-2-[4-(3,3-difluoroazetidin-1-yl)pyrimidin-2-yl]prop-2-enoate (PubChem CID 174097840) has the molecular formula C12H14F2N4O2 and a molecular weight of 284.27 g/mol. Its IUPAC name is ethyl 3-amino-2-[4-(3,3-difluoroazetidin-1-yl)pyrimidin-2-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-amino-2-[4-(3,3-difluoroazetidin-1-yl)pyrimidin-2-yl]prop-2-enoate
PubChem CID174097840
Molecular FormulaC12H14F2N4O2
Molecular Weight284.27 g/mol
Exact Mass284.11
IUPAC Nameethyl 3-amino-2-[4-(3,3-difluoroazetidin-1-yl)pyrimidin-2-yl]prop-2-enoate
SMILESCCOC(=O)C(=CN)c1nccc(N2CC(F)(F)C2)n1
InChIInChI=1S/C12H14F2N4O2/c1-2-20-11(19)8(5-15)10-16-4-3-9(17-10)18-6-12(13,14)7-18/h3-5H,2,6-7,15H2,1H3
InChIKeyGYQPOIIIDRZARX-UHFFFAOYSA-N
XLogP0.79
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-2-[4-(3,3-difluoroazetidin-1-yl)pyrimidin-2-yl]prop-2-enoate?
The IUPAC name of ethyl 3-amino-2-[4-(3,3-difluoroazetidin-1-yl)pyrimidin-2-yl]prop-2-enoate (CID 174097840) is ethyl 3-amino-2-[4-(3,3-difluoroazetidin-1-yl)pyrimidin-2-yl]prop-2-enoate.
What is the SMILES notation for ethyl 3-amino-2-[4-(3,3-difluoroazetidin-1-yl)pyrimidin-2-yl]prop-2-enoate?
The canonical SMILES for ethyl 3-amino-2-[4-(3,3-difluoroazetidin-1-yl)pyrimidin-2-yl]prop-2-enoate is CCOC(=O)C(=CN)c1nccc(N2CC(F)(F)C2)n1.
What is the InChIKey of ethyl 3-amino-2-[4-(3,3-difluoroazetidin-1-yl)pyrimidin-2-yl]prop-2-enoate?
The InChIKey is GYQPOIIIDRZARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N4O2/c1-2-20-11(19)8(5-15)10-16-4-3-9(17-10)18-6-12(13,14)7-18/h3-5H,2,6-7,15H2,1H3.
What are the key properties of ethyl 3-amino-2-[4-(3,3-difluoroazetidin-1-yl)pyrimidin-2-yl]prop-2-enoate?
ethyl 3-amino-2-[4-(3,3-difluoroazetidin-1-yl)pyrimidin-2-yl]prop-2-enoate has a molecular weight of 284.27 g/mol, XLogP of 0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-2-[4-(3,3-difluoroazetidin-1-yl)pyrimidin-2-yl]prop-2-enoate is sourced from PubChem (CID 174097840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).