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

C23H18FN5O5 — CID 22423798

IUPACmethyl 2-[1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1-n1c(=O)c2cccnc2n(CC(=O)Nc2ccc(C)c(F)c2)c1=O
InChIInChI=1S/C23H18FN5O5/c1-13-7-8-14(11-17(13)24)27-18(30)12-28-19-15(5-3-9-25-19)21(31)29(23(28)33)20-16(22(32)34-2)6-4-10-26-20/h3-11H,12H2,1-2H3,(H,27,30)
InChIKeyICVHNJXLPAOFMU-UHFFFAOYSA-N
MW463.43 g/mol
LogP1.82
Rot. Bonds5

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

methyl 2-[1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate (PubChem CID 22423798) has the molecular formula C23H18FN5O5 and a molecular weight of 463.43 g/mol. Its IUPAC name is methyl 2-[1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate
PubChem CID22423798
Molecular FormulaC23H18FN5O5
Molecular Weight463.43 g/mol
Exact Mass463.13
IUPAC Namemethyl 2-[1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1-n1c(=O)c2cccnc2n(CC(=O)Nc2ccc(C)c(F)c2)c1=O
InChIInChI=1S/C23H18FN5O5/c1-13-7-8-14(11-17(13)24)27-18(30)12-28-19-15(5-3-9-25-19)21(31)29(23(28)33)20-16(22(32)34-2)6-4-10-26-20/h3-11H,12H2,1-2H3,(H,27,30)
InChIKeyICVHNJXLPAOFMU-UHFFFAOYSA-N
XLogP1.82
TPSA125.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.43
LogP ≤ 51.82
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-(3-fluoro-4-methylanilino)-2-oxoethyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 2-[1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate (CID 22423798) is methyl 2-[1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate is COC(=O)c1cccnc1-n1c(=O)c2cccnc2n(CC(=O)Nc2ccc(C)c(F)c2)c1=O.
What is the InChIKey of methyl 2-[1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate?
The InChIKey is ICVHNJXLPAOFMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN5O5/c1-13-7-8-14(11-17(13)24)27-18(30)12-28-19-15(5-3-9-25-19)21(31)29(23(28)33)20-16(22(32)34-2)6-4-10-26-20/h3-11H,12H2,1-2H3,(H,27,30).
What are the key properties of methyl 2-[1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate?
methyl 2-[1-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate has a molecular weight of 463.43 g/mol, XLogP of 1.82, 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-(3-fluoro-4-methylanilino)-2-oxoethyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate is sourced from PubChem (CID 22423798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).