ethyl (E)-3-[5-amino-2-(trifluoromethyl)pyrimidin-4-yl]prop-2-enoate

C10H10F3N3O2 — CID 137434573

IUPACethyl (E)-3-[5-amino-2-(trifluoromethyl)pyrimidin-4-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1nc(C(F)(F)F)ncc1N
InChIInChI=1S/C10H10F3N3O2/c1-2-18-8(17)4-3-7-6(14)5-15-9(16-7)10(11,12)13/h3-5H,2,14H2,1H3/b4-3+
InChIKeyYXXSBSPKPOFVIE-ONEGZZNKSA-N
MW261.20 g/mol
LogP1.65
Rot. Bonds3

About ethyl (E)-3-[5-amino-2-(trifluoromethyl)pyrimidin-4-yl]prop-2-enoate

ethyl (E)-3-[5-amino-2-(trifluoromethyl)pyrimidin-4-yl]prop-2-enoate (PubChem CID 137434573) has the molecular formula C10H10F3N3O2 and a molecular weight of 261.20 g/mol. Its IUPAC name is ethyl (E)-3-[5-amino-2-(trifluoromethyl)pyrimidin-4-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[5-amino-2-(trifluoromethyl)pyrimidin-4-yl]prop-2-enoate
PubChem CID137434573
Molecular FormulaC10H10F3N3O2
Molecular Weight261.20 g/mol
Exact Mass261.07
IUPAC Nameethyl (E)-3-[5-amino-2-(trifluoromethyl)pyrimidin-4-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1nc(C(F)(F)F)ncc1N
InChIInChI=1S/C10H10F3N3O2/c1-2-18-8(17)4-3-7-6(14)5-15-9(16-7)10(11,12)13/h3-5H,2,14H2,1H3/b4-3+
InChIKeyYXXSBSPKPOFVIE-ONEGZZNKSA-N
XLogP1.65
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.20
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (E)-3-[5-amino-2-(trifluoromethyl)pyrimidin-4-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[5-amino-2-(trifluoromethyl)pyrimidin-4-yl]prop-2-enoate (CID 137434573) is ethyl (E)-3-[5-amino-2-(trifluoromethyl)pyrimidin-4-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[5-amino-2-(trifluoromethyl)pyrimidin-4-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[5-amino-2-(trifluoromethyl)pyrimidin-4-yl]prop-2-enoate is CCOC(=O)/C=C/c1nc(C(F)(F)F)ncc1N.
What is the InChIKey of ethyl (E)-3-[5-amino-2-(trifluoromethyl)pyrimidin-4-yl]prop-2-enoate?
The InChIKey is YXXSBSPKPOFVIE-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H10F3N3O2/c1-2-18-8(17)4-3-7-6(14)5-15-9(16-7)10(11,12)13/h3-5H,2,14H2,1H3/b4-3+.
What are the key properties of ethyl (E)-3-[5-amino-2-(trifluoromethyl)pyrimidin-4-yl]prop-2-enoate?
ethyl (E)-3-[5-amino-2-(trifluoromethyl)pyrimidin-4-yl]prop-2-enoate has a molecular weight of 261.20 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[5-amino-2-(trifluoromethyl)pyrimidin-4-yl]prop-2-enoate is sourced from PubChem (CID 137434573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).