2,2,3,3-tetrafluoropropyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate

C13H15F4N3O5 — CID 4536460

IUPAC2,2,3,3-tetrafluoropropyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate
SMILESCOc1cc(NC(=O)CCC(=O)OCC(F)(F)C(F)F)nc(OC)n1
InChIInChI=1S/C13H15F4N3O5/c1-23-9-5-7(19-12(20-9)24-2)18-8(21)3-4-10(22)25-6-13(16,17)11(14)15/h5,11H,3-4,6H2,1-2H3,(H,18,19,20,21)
InChIKeySSRWOYREHPYVRE-UHFFFAOYSA-N
MW369.27 g/mol
LogP1.66
Rot. Bonds9

About 2,2,3,3-tetrafluoropropyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate

2,2,3,3-tetrafluoropropyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate (PubChem CID 4536460) has the molecular formula C13H15F4N3O5 and a molecular weight of 369.27 g/mol. Its IUPAC name is 2,2,3,3-tetrafluoropropyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate.

Molecular Properties

Compound Name2,2,3,3-tetrafluoropropyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate
PubChem CID4536460
Molecular FormulaC13H15F4N3O5
Molecular Weight369.27 g/mol
Exact Mass369.09
IUPAC Name2,2,3,3-tetrafluoropropyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate
SMILESCOc1cc(NC(=O)CCC(=O)OCC(F)(F)C(F)F)nc(OC)n1
InChIInChI=1S/C13H15F4N3O5/c1-23-9-5-7(19-12(20-9)24-2)18-8(21)3-4-10(22)25-6-13(16,17)11(14)15/h5,11H,3-4,6H2,1-2H3,(H,18,19,20,21)
InChIKeySSRWOYREHPYVRE-UHFFFAOYSA-N
XLogP1.66
TPSA99.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.27
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3-tetrafluoropropyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate?
The IUPAC name of 2,2,3,3-tetrafluoropropyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate (CID 4536460) is 2,2,3,3-tetrafluoropropyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate.
What is the SMILES notation for 2,2,3,3-tetrafluoropropyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate?
The canonical SMILES for 2,2,3,3-tetrafluoropropyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate is COc1cc(NC(=O)CCC(=O)OCC(F)(F)C(F)F)nc(OC)n1.
What is the InChIKey of 2,2,3,3-tetrafluoropropyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate?
The InChIKey is SSRWOYREHPYVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F4N3O5/c1-23-9-5-7(19-12(20-9)24-2)18-8(21)3-4-10(22)25-6-13(16,17)11(14)15/h5,11H,3-4,6H2,1-2H3,(H,18,19,20,21).
What are the key properties of 2,2,3,3-tetrafluoropropyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate?
2,2,3,3-tetrafluoropropyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate has a molecular weight of 369.27 g/mol, XLogP of 1.66, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3-tetrafluoropropyl 4-[(2,6-dimethoxypyrimidin-4-yl)amino]-4-oxobutanoate is sourced from PubChem (CID 4536460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).