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

C18H13F3N2O4 — CID 56630061

IUPACethyl 9-(2,4-difluorophenyl)-3-fluoro-4-methyl-2,6-dioxo-1H-pyrido[1,2-a]pyrimidine-7-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(F)cc2F)c2[nH]c(=O)c(F)c(C)n2c1=O
InChIInChI=1S/C18H13F3N2O4/c1-3-27-18(26)12-7-11(10-5-4-9(19)6-13(10)20)15-22-16(24)14(21)8(2)23(15)17(12)25/h4-7H,3H2,1-2H3,(H,22,24)
InChIKeyYTZYEXRLBPWMHZ-UHFFFAOYSA-N
MW378.31 g/mol
LogP2.56
Rot. Bonds3

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

ethyl 9-(2,4-difluorophenyl)-3-fluoro-4-methyl-2,6-dioxo-1H-pyrido[1,2-a]pyrimidine-7-carboxylate (PubChem CID 56630061) has the molecular formula C18H13F3N2O4 and a molecular weight of 378.31 g/mol. Its IUPAC name is ethyl 9-(2,4-difluorophenyl)-3-fluoro-4-methyl-2,6-dioxo-1H-pyrido[1,2-a]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nameethyl 9-(2,4-difluorophenyl)-3-fluoro-4-methyl-2,6-dioxo-1H-pyrido[1,2-a]pyrimidine-7-carboxylate
PubChem CID56630061
Molecular FormulaC18H13F3N2O4
Molecular Weight378.31 g/mol
Exact Mass378.08
IUPAC Nameethyl 9-(2,4-difluorophenyl)-3-fluoro-4-methyl-2,6-dioxo-1H-pyrido[1,2-a]pyrimidine-7-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(F)cc2F)c2[nH]c(=O)c(F)c(C)n2c1=O
InChIInChI=1S/C18H13F3N2O4/c1-3-27-18(26)12-7-11(10-5-4-9(19)6-13(10)20)15-22-16(24)14(21)8(2)23(15)17(12)25/h4-7H,3H2,1-2H3,(H,22,24)
InChIKeyYTZYEXRLBPWMHZ-UHFFFAOYSA-N
XLogP2.56
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.31
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 9-(2,4-difluorophenyl)-3-fluoro-4-methyl-2,6-dioxo-1H-pyrido[1,2-a]pyrimidine-7-carboxylate?
The IUPAC name of ethyl 9-(2,4-difluorophenyl)-3-fluoro-4-methyl-2,6-dioxo-1H-pyrido[1,2-a]pyrimidine-7-carboxylate (CID 56630061) is ethyl 9-(2,4-difluorophenyl)-3-fluoro-4-methyl-2,6-dioxo-1H-pyrido[1,2-a]pyrimidine-7-carboxylate.
What is the SMILES notation for ethyl 9-(2,4-difluorophenyl)-3-fluoro-4-methyl-2,6-dioxo-1H-pyrido[1,2-a]pyrimidine-7-carboxylate?
The canonical SMILES for ethyl 9-(2,4-difluorophenyl)-3-fluoro-4-methyl-2,6-dioxo-1H-pyrido[1,2-a]pyrimidine-7-carboxylate is CCOC(=O)c1cc(-c2ccc(F)cc2F)c2[nH]c(=O)c(F)c(C)n2c1=O.
What is the InChIKey of ethyl 9-(2,4-difluorophenyl)-3-fluoro-4-methyl-2,6-dioxo-1H-pyrido[1,2-a]pyrimidine-7-carboxylate?
The InChIKey is YTZYEXRLBPWMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O4/c1-3-27-18(26)12-7-11(10-5-4-9(19)6-13(10)20)15-22-16(24)14(21)8(2)23(15)17(12)25/h4-7H,3H2,1-2H3,(H,22,24).
What are the key properties of ethyl 9-(2,4-difluorophenyl)-3-fluoro-4-methyl-2,6-dioxo-1H-pyrido[1,2-a]pyrimidine-7-carboxylate?
ethyl 9-(2,4-difluorophenyl)-3-fluoro-4-methyl-2,6-dioxo-1H-pyrido[1,2-a]pyrimidine-7-carboxylate has a molecular weight of 378.31 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-(2,4-difluorophenyl)-3-fluoro-4-methyl-2,6-dioxo-1H-pyrido[1,2-a]pyrimidine-7-carboxylate is sourced from PubChem (CID 56630061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).