3,8-diethyl-1-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidine-5-carboxylic acid

C13H15N3O5 — CID 22334993

IUPAC3,8-diethyl-1-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidine-5-carboxylic acid
SMILESCCn1c(=O)c2c(C(=O)O)cc(=O)n(CC)c2n(C)c1=O
InChIInChI=1S/C13H15N3O5/c1-4-15-8(17)6-7(12(19)20)9-10(15)14(3)13(21)16(5-2)11(9)18/h6H,4-5H2,1-3H3,(H,19,20)
InChIKeyWKKNCTPNYDBPRU-UHFFFAOYSA-N
MW293.28 g/mol
LogP-0.40
Rot. Bonds3

About 3,8-diethyl-1-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidine-5-carboxylic acid

3,8-diethyl-1-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidine-5-carboxylic acid (PubChem CID 22334993) has the molecular formula C13H15N3O5 and a molecular weight of 293.28 g/mol. Its IUPAC name is 3,8-diethyl-1-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name3,8-diethyl-1-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidine-5-carboxylic acid
PubChem CID22334993
Molecular FormulaC13H15N3O5
Molecular Weight293.28 g/mol
Exact Mass293.10
IUPAC Name3,8-diethyl-1-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidine-5-carboxylic acid
SMILESCCn1c(=O)c2c(C(=O)O)cc(=O)n(CC)c2n(C)c1=O
InChIInChI=1S/C13H15N3O5/c1-4-15-8(17)6-7(12(19)20)9-10(15)14(3)13(21)16(5-2)11(9)18/h6H,4-5H2,1-3H3,(H,19,20)
InChIKeyWKKNCTPNYDBPRU-UHFFFAOYSA-N
XLogP-0.40
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 5-0.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3,8-diethyl-1-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidine-5-carboxylic acid?
The IUPAC name of 3,8-diethyl-1-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidine-5-carboxylic acid (CID 22334993) is 3,8-diethyl-1-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 3,8-diethyl-1-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidine-5-carboxylic acid?
The canonical SMILES for 3,8-diethyl-1-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidine-5-carboxylic acid is CCn1c(=O)c2c(C(=O)O)cc(=O)n(CC)c2n(C)c1=O.
What is the InChIKey of 3,8-diethyl-1-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidine-5-carboxylic acid?
The InChIKey is WKKNCTPNYDBPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O5/c1-4-15-8(17)6-7(12(19)20)9-10(15)14(3)13(21)16(5-2)11(9)18/h6H,4-5H2,1-3H3,(H,19,20).
What are the key properties of 3,8-diethyl-1-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidine-5-carboxylic acid?
3,8-diethyl-1-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidine-5-carboxylic acid has a molecular weight of 293.28 g/mol, XLogP of -0.40, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-diethyl-1-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 22334993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).