1-benzyl-7-(2-methoxyphenyl)-3-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylic acid

C23H19N3O5 — CID 9319241

IUPAC1-benzyl-7-(2-methoxyphenyl)-3-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylic acid
SMILESCOc1ccccc1-c1cc(C(=O)O)c2c(=O)n(C)c(=O)n(Cc3ccccc3)c2n1
InChIInChI=1S/C23H19N3O5/c1-25-21(27)19-16(22(28)29)12-17(15-10-6-7-11-18(15)31-2)24-20(19)26(23(25)30)13-14-8-4-3-5-9-14/h3-12H,13H2,1-2H3,(H,28,29)
InChIKeyQLZGXRBPWGQEBL-UHFFFAOYSA-N
MW417.42 g/mol
LogP2.52
Rot. Bonds5

About 1-benzyl-7-(2-methoxyphenyl)-3-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylic acid

1-benzyl-7-(2-methoxyphenyl)-3-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylic acid (PubChem CID 9319241) has the molecular formula C23H19N3O5 and a molecular weight of 417.42 g/mol. Its IUPAC name is 1-benzyl-7-(2-methoxyphenyl)-3-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-7-(2-methoxyphenyl)-3-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylic acid
PubChem CID9319241
Molecular FormulaC23H19N3O5
Molecular Weight417.42 g/mol
Exact Mass417.13
IUPAC Name1-benzyl-7-(2-methoxyphenyl)-3-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylic acid
SMILESCOc1ccccc1-c1cc(C(=O)O)c2c(=O)n(C)c(=O)n(Cc3ccccc3)c2n1
InChIInChI=1S/C23H19N3O5/c1-25-21(27)19-16(22(28)29)12-17(15-10-6-7-11-18(15)31-2)24-20(19)26(23(25)30)13-14-8-4-3-5-9-14/h3-12H,13H2,1-2H3,(H,28,29)
InChIKeyQLZGXRBPWGQEBL-UHFFFAOYSA-N
XLogP2.52
TPSA103.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-7-(2-methoxyphenyl)-3-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylic acid?
The IUPAC name of 1-benzyl-7-(2-methoxyphenyl)-3-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylic acid (CID 9319241) is 1-benzyl-7-(2-methoxyphenyl)-3-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 1-benzyl-7-(2-methoxyphenyl)-3-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylic acid?
The canonical SMILES for 1-benzyl-7-(2-methoxyphenyl)-3-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylic acid is COc1ccccc1-c1cc(C(=O)O)c2c(=O)n(C)c(=O)n(Cc3ccccc3)c2n1.
What is the InChIKey of 1-benzyl-7-(2-methoxyphenyl)-3-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylic acid?
The InChIKey is QLZGXRBPWGQEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O5/c1-25-21(27)19-16(22(28)29)12-17(15-10-6-7-11-18(15)31-2)24-20(19)26(23(25)30)13-14-8-4-3-5-9-14/h3-12H,13H2,1-2H3,(H,28,29).
What are the key properties of 1-benzyl-7-(2-methoxyphenyl)-3-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylic acid?
1-benzyl-7-(2-methoxyphenyl)-3-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylic acid has a molecular weight of 417.42 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-7-(2-methoxyphenyl)-3-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 9319241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).