methyl 7-cyclopropyl-3-[2-(2-methoxyanilino)-2-oxoethyl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate

C22H22N4O6 — CID 25238738

IUPACmethyl 7-cyclopropyl-3-[2-(2-methoxyanilino)-2-oxoethyl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cc(C2CC2)nc2c1c(=O)n(CC(=O)Nc1ccccc1OC)c(=O)n2C
InChIInChI=1S/C22H22N4O6/c1-25-19-18(13(21(29)32-3)10-15(24-19)12-8-9-12)20(28)26(22(25)30)11-17(27)23-14-6-4-5-7-16(14)31-2/h4-7,10,12H,8-9,11H2,1-3H3,(H,23,27)
InChIKeyZVQJPUNRHSJFOF-UHFFFAOYSA-N
MW438.44 g/mol
LogP1.41
Rot. Bonds6

About methyl 7-cyclopropyl-3-[2-(2-methoxyanilino)-2-oxoethyl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate

methyl 7-cyclopropyl-3-[2-(2-methoxyanilino)-2-oxoethyl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate (PubChem CID 25238738) has the molecular formula C22H22N4O6 and a molecular weight of 438.44 g/mol. Its IUPAC name is methyl 7-cyclopropyl-3-[2-(2-methoxyanilino)-2-oxoethyl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 7-cyclopropyl-3-[2-(2-methoxyanilino)-2-oxoethyl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate
PubChem CID25238738
Molecular FormulaC22H22N4O6
Molecular Weight438.44 g/mol
Exact Mass438.15
IUPAC Namemethyl 7-cyclopropyl-3-[2-(2-methoxyanilino)-2-oxoethyl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cc(C2CC2)nc2c1c(=O)n(CC(=O)Nc1ccccc1OC)c(=O)n2C
InChIInChI=1S/C22H22N4O6/c1-25-19-18(13(21(29)32-3)10-15(24-19)12-8-9-12)20(28)26(22(25)30)11-17(27)23-14-6-4-5-7-16(14)31-2/h4-7,10,12H,8-9,11H2,1-3H3,(H,23,27)
InChIKeyZVQJPUNRHSJFOF-UHFFFAOYSA-N
XLogP1.41
TPSA121.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 7-cyclopropyl-3-[2-(2-methoxyanilino)-2-oxoethyl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of methyl 7-cyclopropyl-3-[2-(2-methoxyanilino)-2-oxoethyl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate (CID 25238738) is methyl 7-cyclopropyl-3-[2-(2-methoxyanilino)-2-oxoethyl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 7-cyclopropyl-3-[2-(2-methoxyanilino)-2-oxoethyl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for methyl 7-cyclopropyl-3-[2-(2-methoxyanilino)-2-oxoethyl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate is COC(=O)c1cc(C2CC2)nc2c1c(=O)n(CC(=O)Nc1ccccc1OC)c(=O)n2C.
What is the InChIKey of methyl 7-cyclopropyl-3-[2-(2-methoxyanilino)-2-oxoethyl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is ZVQJPUNRHSJFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O6/c1-25-19-18(13(21(29)32-3)10-15(24-19)12-8-9-12)20(28)26(22(25)30)11-17(27)23-14-6-4-5-7-16(14)31-2/h4-7,10,12H,8-9,11H2,1-3H3,(H,23,27).
What are the key properties of methyl 7-cyclopropyl-3-[2-(2-methoxyanilino)-2-oxoethyl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate?
methyl 7-cyclopropyl-3-[2-(2-methoxyanilino)-2-oxoethyl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 438.44 g/mol, XLogP of 1.41, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-cyclopropyl-3-[2-(2-methoxyanilino)-2-oxoethyl]-1-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 25238738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).