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

C22H16ClN5O5 — CID 22423795

IUPACmethyl 2-[1-[2-(3-chloroanilino)-2-oxoethyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1-n1c(=O)c2cccnc2n(CC(=O)Nc2cccc(Cl)c2)c1=O
InChIInChI=1S/C22H16ClN5O5/c1-33-21(31)16-8-4-10-25-19(16)28-20(30)15-7-3-9-24-18(15)27(22(28)32)12-17(29)26-14-6-2-5-13(23)11-14/h2-11H,12H2,1H3,(H,26,29)
InChIKeyCUUUEPLURITIKI-UHFFFAOYSA-N
MW465.85 g/mol
LogP2.02
Rot. Bonds5

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

methyl 2-[1-[2-(3-chloroanilino)-2-oxoethyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate (PubChem CID 22423795) has the molecular formula C22H16ClN5O5 and a molecular weight of 465.85 g/mol. Its IUPAC name is methyl 2-[1-[2-(3-chloroanilino)-2-oxoethyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[1-[2-(3-chloroanilino)-2-oxoethyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate
PubChem CID22423795
Molecular FormulaC22H16ClN5O5
Molecular Weight465.85 g/mol
Exact Mass465.08
IUPAC Namemethyl 2-[1-[2-(3-chloroanilino)-2-oxoethyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1-n1c(=O)c2cccnc2n(CC(=O)Nc2cccc(Cl)c2)c1=O
InChIInChI=1S/C22H16ClN5O5/c1-33-21(31)16-8-4-10-25-19(16)28-20(30)15-7-3-9-24-18(15)27(22(28)32)12-17(29)26-14-6-2-5-13(23)11-14/h2-11H,12H2,1H3,(H,26,29)
InChIKeyCUUUEPLURITIKI-UHFFFAOYSA-N
XLogP2.02
TPSA125.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.85
LogP ≤ 52.02
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-chloroanilino)-2-oxoethyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 2-[1-[2-(3-chloroanilino)-2-oxoethyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate (CID 22423795) is methyl 2-[1-[2-(3-chloroanilino)-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-chloroanilino)-2-oxoethyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[1-[2-(3-chloroanilino)-2-oxoethyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate is COC(=O)c1cccnc1-n1c(=O)c2cccnc2n(CC(=O)Nc2cccc(Cl)c2)c1=O.
What is the InChIKey of methyl 2-[1-[2-(3-chloroanilino)-2-oxoethyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate?
The InChIKey is CUUUEPLURITIKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN5O5/c1-33-21(31)16-8-4-10-25-19(16)28-20(30)15-7-3-9-24-18(15)27(22(28)32)12-17(29)26-14-6-2-5-13(23)11-14/h2-11H,12H2,1H3,(H,26,29).
What are the key properties of methyl 2-[1-[2-(3-chloroanilino)-2-oxoethyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate?
methyl 2-[1-[2-(3-chloroanilino)-2-oxoethyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate has a molecular weight of 465.85 g/mol, XLogP of 2.02, 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-chloroanilino)-2-oxoethyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate is sourced from PubChem (CID 22423795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).