8-ethyl-2-[3-(1,1,2,2-tetrafluoroethoxy)anilino]pyrido[2,3-d]pyrimidin-7-one

C17H14F4N4O2 — CID 5330209

IUPAC8-ethyl-2-[3-(1,1,2,2-tetrafluoroethoxy)anilino]pyrido[2,3-d]pyrimidin-7-one
SMILESCCn1c(=O)ccc2cnc(Nc3cccc(OC(F)(F)C(F)F)c3)nc21
InChIInChI=1S/C17H14F4N4O2/c1-2-25-13(26)7-6-10-9-22-16(24-14(10)25)23-11-4-3-5-12(8-11)27-17(20,21)15(18)19/h3-9,15H,2H2,1H3,(H,22,23,24)
InChIKeyIIFSTQQBGVASBN-UHFFFAOYSA-N
MW382.32 g/mol
LogP3.79
Rot. Bonds6

About 8-ethyl-2-[3-(1,1,2,2-tetrafluoroethoxy)anilino]pyrido[2,3-d]pyrimidin-7-one

8-ethyl-2-[3-(1,1,2,2-tetrafluoroethoxy)anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 5330209) has the molecular formula C17H14F4N4O2 and a molecular weight of 382.32 g/mol. Its IUPAC name is 8-ethyl-2-[3-(1,1,2,2-tetrafluoroethoxy)anilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-ethyl-2-[3-(1,1,2,2-tetrafluoroethoxy)anilino]pyrido[2,3-d]pyrimidin-7-one
PubChem CID5330209
Molecular FormulaC17H14F4N4O2
Molecular Weight382.32 g/mol
Exact Mass382.11
IUPAC Name8-ethyl-2-[3-(1,1,2,2-tetrafluoroethoxy)anilino]pyrido[2,3-d]pyrimidin-7-one
SMILESCCn1c(=O)ccc2cnc(Nc3cccc(OC(F)(F)C(F)F)c3)nc21
InChIInChI=1S/C17H14F4N4O2/c1-2-25-13(26)7-6-10-9-22-16(24-14(10)25)23-11-4-3-5-12(8-11)27-17(20,21)15(18)19/h3-9,15H,2H2,1H3,(H,22,23,24)
InChIKeyIIFSTQQBGVASBN-UHFFFAOYSA-N
XLogP3.79
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.32
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 8-ethyl-2-[3-(1,1,2,2-tetrafluoroethoxy)anilino]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 8-ethyl-2-[3-(1,1,2,2-tetrafluoroethoxy)anilino]pyrido[2,3-d]pyrimidin-7-one (CID 5330209) is 8-ethyl-2-[3-(1,1,2,2-tetrafluoroethoxy)anilino]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 8-ethyl-2-[3-(1,1,2,2-tetrafluoroethoxy)anilino]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 8-ethyl-2-[3-(1,1,2,2-tetrafluoroethoxy)anilino]pyrido[2,3-d]pyrimidin-7-one is CCn1c(=O)ccc2cnc(Nc3cccc(OC(F)(F)C(F)F)c3)nc21.
What is the InChIKey of 8-ethyl-2-[3-(1,1,2,2-tetrafluoroethoxy)anilino]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is IIFSTQQBGVASBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F4N4O2/c1-2-25-13(26)7-6-10-9-22-16(24-14(10)25)23-11-4-3-5-12(8-11)27-17(20,21)15(18)19/h3-9,15H,2H2,1H3,(H,22,23,24).
What are the key properties of 8-ethyl-2-[3-(1,1,2,2-tetrafluoroethoxy)anilino]pyrido[2,3-d]pyrimidin-7-one?
8-ethyl-2-[3-(1,1,2,2-tetrafluoroethoxy)anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 382.32 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-2-[3-(1,1,2,2-tetrafluoroethoxy)anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 5330209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).