methyl 2-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate

C22H16FN5O5 — CID 15988226

IUPACmethyl 2-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1-n1c(=O)c2cccnc2n(CC(=O)Nc2ccccc2F)c1=O
InChIInChI=1S/C22H16FN5O5/c1-33-21(31)14-7-5-11-25-19(14)28-20(30)13-6-4-10-24-18(13)27(22(28)32)12-17(29)26-16-9-3-2-8-15(16)23/h2-11H,12H2,1H3,(H,26,29)
InChIKeyWKHAUGLASUOXCP-UHFFFAOYSA-N
MW449.40 g/mol
LogP1.51
Rot. Bonds5

About methyl 2-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate

methyl 2-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate (PubChem CID 15988226) has the molecular formula C22H16FN5O5 and a molecular weight of 449.40 g/mol. Its IUPAC name is methyl 2-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate
PubChem CID15988226
Molecular FormulaC22H16FN5O5
Molecular Weight449.40 g/mol
Exact Mass449.11
IUPAC Namemethyl 2-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1-n1c(=O)c2cccnc2n(CC(=O)Nc2ccccc2F)c1=O
InChIInChI=1S/C22H16FN5O5/c1-33-21(31)14-7-5-11-25-19(14)28-20(30)13-6-4-10-24-18(13)27(22(28)32)12-17(29)26-16-9-3-2-8-15(16)23/h2-11H,12H2,1H3,(H,26,29)
InChIKeyWKHAUGLASUOXCP-UHFFFAOYSA-N
XLogP1.51
TPSA125.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.40
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 2-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate (CID 15988226) is methyl 2-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate is COC(=O)c1cccnc1-n1c(=O)c2cccnc2n(CC(=O)Nc2ccccc2F)c1=O.
What is the InChIKey of methyl 2-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate?
The InChIKey is WKHAUGLASUOXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN5O5/c1-33-21(31)14-7-5-11-25-19(14)28-20(30)13-6-4-10-24-18(13)27(22(28)32)12-17(29)26-16-9-3-2-8-15(16)23/h2-11H,12H2,1H3,(H,26,29).
What are the key properties of methyl 2-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate?
methyl 2-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate has a molecular weight of 449.40 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate is sourced from PubChem (CID 15988226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).