2,2,3,3-tetrafluoropropyl 5-[(2,6-dimethoxypyrimidin-4-yl)amino]-5-oxopentanoate

C14H17F4N3O5 — CID 2166842

IUPAC2,2,3,3-tetrafluoropropyl 5-[(2,6-dimethoxypyrimidin-4-yl)amino]-5-oxopentanoate
SMILESCOc1cc(NC(=O)CCCC(=O)OCC(F)(F)C(F)F)nc(OC)n1
InChIInChI=1S/C14H17F4N3O5/c1-24-10-6-8(20-13(21-10)25-2)19-9(22)4-3-5-11(23)26-7-14(17,18)12(15)16/h6,12H,3-5,7H2,1-2H3,(H,19,20,21,22)
InChIKeyVVPPJZCCIMWZMF-UHFFFAOYSA-N
MW383.30 g/mol
LogP2.05
Rot. Bonds10

About 2,2,3,3-tetrafluoropropyl 5-[(2,6-dimethoxypyrimidin-4-yl)amino]-5-oxopentanoate

2,2,3,3-tetrafluoropropyl 5-[(2,6-dimethoxypyrimidin-4-yl)amino]-5-oxopentanoate (PubChem CID 2166842) has the molecular formula C14H17F4N3O5 and a molecular weight of 383.30 g/mol. Its IUPAC name is 2,2,3,3-tetrafluoropropyl 5-[(2,6-dimethoxypyrimidin-4-yl)amino]-5-oxopentanoate.

Molecular Properties

Compound Name2,2,3,3-tetrafluoropropyl 5-[(2,6-dimethoxypyrimidin-4-yl)amino]-5-oxopentanoate
PubChem CID2166842
Molecular FormulaC14H17F4N3O5
Molecular Weight383.30 g/mol
Exact Mass383.11
IUPAC Name2,2,3,3-tetrafluoropropyl 5-[(2,6-dimethoxypyrimidin-4-yl)amino]-5-oxopentanoate
SMILESCOc1cc(NC(=O)CCCC(=O)OCC(F)(F)C(F)F)nc(OC)n1
InChIInChI=1S/C14H17F4N3O5/c1-24-10-6-8(20-13(21-10)25-2)19-9(22)4-3-5-11(23)26-7-14(17,18)12(15)16/h6,12H,3-5,7H2,1-2H3,(H,19,20,21,22)
InChIKeyVVPPJZCCIMWZMF-UHFFFAOYSA-N
XLogP2.05
TPSA99.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.30
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2,2,3,3-tetrafluoropropyl 5-[(2,6-dimethoxypyrimidin-4-yl)amino]-5-oxopentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3-tetrafluoropropyl 5-[(2,6-dimethoxypyrimidin-4-yl)amino]-5-oxopentanoate?
The IUPAC name of 2,2,3,3-tetrafluoropropyl 5-[(2,6-dimethoxypyrimidin-4-yl)amino]-5-oxopentanoate (CID 2166842) is 2,2,3,3-tetrafluoropropyl 5-[(2,6-dimethoxypyrimidin-4-yl)amino]-5-oxopentanoate.
What is the SMILES notation for 2,2,3,3-tetrafluoropropyl 5-[(2,6-dimethoxypyrimidin-4-yl)amino]-5-oxopentanoate?
The canonical SMILES for 2,2,3,3-tetrafluoropropyl 5-[(2,6-dimethoxypyrimidin-4-yl)amino]-5-oxopentanoate is COc1cc(NC(=O)CCCC(=O)OCC(F)(F)C(F)F)nc(OC)n1.
What is the InChIKey of 2,2,3,3-tetrafluoropropyl 5-[(2,6-dimethoxypyrimidin-4-yl)amino]-5-oxopentanoate?
The InChIKey is VVPPJZCCIMWZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F4N3O5/c1-24-10-6-8(20-13(21-10)25-2)19-9(22)4-3-5-11(23)26-7-14(17,18)12(15)16/h6,12H,3-5,7H2,1-2H3,(H,19,20,21,22).
What are the key properties of 2,2,3,3-tetrafluoropropyl 5-[(2,6-dimethoxypyrimidin-4-yl)amino]-5-oxopentanoate?
2,2,3,3-tetrafluoropropyl 5-[(2,6-dimethoxypyrimidin-4-yl)amino]-5-oxopentanoate has a molecular weight of 383.30 g/mol, XLogP of 2.05, 10 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 5-[(2,6-dimethoxypyrimidin-4-yl)amino]-5-oxopentanoate is sourced from PubChem (CID 2166842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).