8-[(2-methylpropan-2-yl)oxy]-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid

C13H15N3O4S — CID 58395614

IUPAC8-[(2-methylpropan-2-yl)oxy]-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid
SMILESCSc1ncc2cc(C(=O)O)c(=O)n(OC(C)(C)C)c2n1
InChIInChI=1S/C13H15N3O4S/c1-13(2,3)20-16-9-7(6-14-12(15-9)21-4)5-8(10(16)17)11(18)19/h5-6H,1-4H3,(H,18,19)
InChIKeyLBHUTCLLWFCVRP-UHFFFAOYSA-N
MW309.35 g/mol
LogP1.44
Rot. Bonds3

About 8-[(2-methylpropan-2-yl)oxy]-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid

8-[(2-methylpropan-2-yl)oxy]-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 58395614) has the molecular formula C13H15N3O4S and a molecular weight of 309.35 g/mol. Its IUPAC name is 8-[(2-methylpropan-2-yl)oxy]-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name8-[(2-methylpropan-2-yl)oxy]-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID58395614
Molecular FormulaC13H15N3O4S
Molecular Weight309.35 g/mol
Exact Mass309.08
IUPAC Name8-[(2-methylpropan-2-yl)oxy]-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid
SMILESCSc1ncc2cc(C(=O)O)c(=O)n(OC(C)(C)C)c2n1
InChIInChI=1S/C13H15N3O4S/c1-13(2,3)20-16-9-7(6-14-12(15-9)21-4)5-8(10(16)17)11(18)19/h5-6H,1-4H3,(H,18,19)
InChIKeyLBHUTCLLWFCVRP-UHFFFAOYSA-N
XLogP1.44
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[(2-methylpropan-2-yl)oxy]-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 8-[(2-methylpropan-2-yl)oxy]-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid (CID 58395614) is 8-[(2-methylpropan-2-yl)oxy]-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 8-[(2-methylpropan-2-yl)oxy]-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 8-[(2-methylpropan-2-yl)oxy]-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid is CSc1ncc2cc(C(=O)O)c(=O)n(OC(C)(C)C)c2n1.
What is the InChIKey of 8-[(2-methylpropan-2-yl)oxy]-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is LBHUTCLLWFCVRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4S/c1-13(2,3)20-16-9-7(6-14-12(15-9)21-4)5-8(10(16)17)11(18)19/h5-6H,1-4H3,(H,18,19).
What are the key properties of 8-[(2-methylpropan-2-yl)oxy]-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid?
8-[(2-methylpropan-2-yl)oxy]-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 309.35 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2-methylpropan-2-yl)oxy]-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 58395614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).