ethyl 3-fluoro-2,6-dioxo-9-(2,3,4,5,6-pentafluorophenyl)-1H-pyrido[1,2-a]pyrimidine-7-carboxylate

C17H8F6N2O4 — CID 10549923

IUPACethyl 3-fluoro-2,6-dioxo-9-(2,3,4,5,6-pentafluorophenyl)-1H-pyrido[1,2-a]pyrimidine-7-carboxylate
SMILESCCOC(=O)c1cc(-c2c(F)c(F)c(F)c(F)c2F)c2[nH]c(=O)c(F)cn2c1=O
InChIInChI=1S/C17H8F6N2O4/c1-2-29-17(28)6-3-5(8-9(19)11(21)13(23)12(22)10(8)20)14-24-15(26)7(18)4-25(14)16(6)27/h3-4H,2H2,1H3,(H,24,26)
InChIKeyCDPWWUNGABJIMR-UHFFFAOYSA-N
MW418.25 g/mol
LogP2.67
Rot. Bonds3

About ethyl 3-fluoro-2,6-dioxo-9-(2,3,4,5,6-pentafluorophenyl)-1H-pyrido[1,2-a]pyrimidine-7-carboxylate

ethyl 3-fluoro-2,6-dioxo-9-(2,3,4,5,6-pentafluorophenyl)-1H-pyrido[1,2-a]pyrimidine-7-carboxylate (PubChem CID 10549923) has the molecular formula C17H8F6N2O4 and a molecular weight of 418.25 g/mol. Its IUPAC name is ethyl 3-fluoro-2,6-dioxo-9-(2,3,4,5,6-pentafluorophenyl)-1H-pyrido[1,2-a]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nameethyl 3-fluoro-2,6-dioxo-9-(2,3,4,5,6-pentafluorophenyl)-1H-pyrido[1,2-a]pyrimidine-7-carboxylate
PubChem CID10549923
Molecular FormulaC17H8F6N2O4
Molecular Weight418.25 g/mol
Exact Mass418.04
IUPAC Nameethyl 3-fluoro-2,6-dioxo-9-(2,3,4,5,6-pentafluorophenyl)-1H-pyrido[1,2-a]pyrimidine-7-carboxylate
SMILESCCOC(=O)c1cc(-c2c(F)c(F)c(F)c(F)c2F)c2[nH]c(=O)c(F)cn2c1=O
InChIInChI=1S/C17H8F6N2O4/c1-2-29-17(28)6-3-5(8-9(19)11(21)13(23)12(22)10(8)20)14-24-15(26)7(18)4-25(14)16(6)27/h3-4H,2H2,1H3,(H,24,26)
InChIKeyCDPWWUNGABJIMR-UHFFFAOYSA-N
XLogP2.67
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.25
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-fluoro-2,6-dioxo-9-(2,3,4,5,6-pentafluorophenyl)-1H-pyrido[1,2-a]pyrimidine-7-carboxylate?
The IUPAC name of ethyl 3-fluoro-2,6-dioxo-9-(2,3,4,5,6-pentafluorophenyl)-1H-pyrido[1,2-a]pyrimidine-7-carboxylate (CID 10549923) is ethyl 3-fluoro-2,6-dioxo-9-(2,3,4,5,6-pentafluorophenyl)-1H-pyrido[1,2-a]pyrimidine-7-carboxylate.
What is the SMILES notation for ethyl 3-fluoro-2,6-dioxo-9-(2,3,4,5,6-pentafluorophenyl)-1H-pyrido[1,2-a]pyrimidine-7-carboxylate?
The canonical SMILES for ethyl 3-fluoro-2,6-dioxo-9-(2,3,4,5,6-pentafluorophenyl)-1H-pyrido[1,2-a]pyrimidine-7-carboxylate is CCOC(=O)c1cc(-c2c(F)c(F)c(F)c(F)c2F)c2[nH]c(=O)c(F)cn2c1=O.
What is the InChIKey of ethyl 3-fluoro-2,6-dioxo-9-(2,3,4,5,6-pentafluorophenyl)-1H-pyrido[1,2-a]pyrimidine-7-carboxylate?
The InChIKey is CDPWWUNGABJIMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8F6N2O4/c1-2-29-17(28)6-3-5(8-9(19)11(21)13(23)12(22)10(8)20)14-24-15(26)7(18)4-25(14)16(6)27/h3-4H,2H2,1H3,(H,24,26).
What are the key properties of ethyl 3-fluoro-2,6-dioxo-9-(2,3,4,5,6-pentafluorophenyl)-1H-pyrido[1,2-a]pyrimidine-7-carboxylate?
ethyl 3-fluoro-2,6-dioxo-9-(2,3,4,5,6-pentafluorophenyl)-1H-pyrido[1,2-a]pyrimidine-7-carboxylate has a molecular weight of 418.25 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-fluoro-2,6-dioxo-9-(2,3,4,5,6-pentafluorophenyl)-1H-pyrido[1,2-a]pyrimidine-7-carboxylate is sourced from PubChem (CID 10549923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).