[[4,6-bis(trifluoromethyl)pyrimidin-2-yl]amino] acetate

C8H5F6N3O2 — CID 102251244

IUPAC[[4,6-bis(trifluoromethyl)pyrimidin-2-yl]amino] acetate
SMILESCC(=O)ONc1nc(C(F)(F)F)cc(C(F)(F)F)n1
InChIInChI=1S/C8H5F6N3O2/c1-3(18)19-17-6-15-4(7(9,10)11)2-5(16-6)8(12,13)14/h2H,1H3,(H,15,16,17)
InChIKeyAHKBRCNYFQVCGL-UHFFFAOYSA-N
MW289.14 g/mol
LogP2.40
Rot. Bonds2

About [[4,6-bis(trifluoromethyl)pyrimidin-2-yl]amino] acetate

[[4,6-bis(trifluoromethyl)pyrimidin-2-yl]amino] acetate (PubChem CID 102251244) has the molecular formula C8H5F6N3O2 and a molecular weight of 289.14 g/mol. Its IUPAC name is [[4,6-bis(trifluoromethyl)pyrimidin-2-yl]amino] acetate.

Molecular Properties

Compound Name[[4,6-bis(trifluoromethyl)pyrimidin-2-yl]amino] acetate
PubChem CID102251244
Molecular FormulaC8H5F6N3O2
Molecular Weight289.14 g/mol
Exact Mass289.03
IUPAC Name[[4,6-bis(trifluoromethyl)pyrimidin-2-yl]amino] acetate
SMILESCC(=O)ONc1nc(C(F)(F)F)cc(C(F)(F)F)n1
InChIInChI=1S/C8H5F6N3O2/c1-3(18)19-17-6-15-4(7(9,10)11)2-5(16-6)8(12,13)14/h2H,1H3,(H,15,16,17)
InChIKeyAHKBRCNYFQVCGL-UHFFFAOYSA-N
XLogP2.40
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.14
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[4,6-bis(trifluoromethyl)pyrimidin-2-yl]amino] acetate?
The IUPAC name of [[4,6-bis(trifluoromethyl)pyrimidin-2-yl]amino] acetate (CID 102251244) is [[4,6-bis(trifluoromethyl)pyrimidin-2-yl]amino] acetate.
What is the SMILES notation for [[4,6-bis(trifluoromethyl)pyrimidin-2-yl]amino] acetate?
The canonical SMILES for [[4,6-bis(trifluoromethyl)pyrimidin-2-yl]amino] acetate is CC(=O)ONc1nc(C(F)(F)F)cc(C(F)(F)F)n1.
What is the InChIKey of [[4,6-bis(trifluoromethyl)pyrimidin-2-yl]amino] acetate?
The InChIKey is AHKBRCNYFQVCGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F6N3O2/c1-3(18)19-17-6-15-4(7(9,10)11)2-5(16-6)8(12,13)14/h2H,1H3,(H,15,16,17).
What are the key properties of [[4,6-bis(trifluoromethyl)pyrimidin-2-yl]amino] acetate?
[[4,6-bis(trifluoromethyl)pyrimidin-2-yl]amino] acetate has a molecular weight of 289.14 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[4,6-bis(trifluoromethyl)pyrimidin-2-yl]amino] acetate is sourced from PubChem (CID 102251244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).