3-(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)oxypropanoic acid

C13H13N3O3 — CID 94075244

IUPAC3-(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)oxypropanoic acid
SMILESCc1cc(OCCC(=O)O)nc(-c2ccncc2)n1
InChIInChI=1S/C13H13N3O3/c1-9-8-11(19-7-4-12(17)18)16-13(15-9)10-2-5-14-6-3-10/h2-3,5-6,8H,4,7H2,1H3,(H,17,18)
InChIKeyCKQRLBGXCPASDE-UHFFFAOYSA-N
MW259.26 g/mol
LogP1.70
Rot. Bonds5

About 3-(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)oxypropanoic acid

3-(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)oxypropanoic acid (PubChem CID 94075244) has the molecular formula C13H13N3O3 and a molecular weight of 259.26 g/mol. Its IUPAC name is 3-(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)oxypropanoic acid.

Molecular Properties

Compound Name3-(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)oxypropanoic acid
PubChem CID94075244
Molecular FormulaC13H13N3O3
Molecular Weight259.26 g/mol
Exact Mass259.10
IUPAC Name3-(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)oxypropanoic acid
SMILESCc1cc(OCCC(=O)O)nc(-c2ccncc2)n1
InChIInChI=1S/C13H13N3O3/c1-9-8-11(19-7-4-12(17)18)16-13(15-9)10-2-5-14-6-3-10/h2-3,5-6,8H,4,7H2,1H3,(H,17,18)
InChIKeyCKQRLBGXCPASDE-UHFFFAOYSA-N
XLogP1.70
TPSA85.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)oxypropanoic acid?
The IUPAC name of 3-(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)oxypropanoic acid (CID 94075244) is 3-(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)oxypropanoic acid.
What is the SMILES notation for 3-(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)oxypropanoic acid?
The canonical SMILES for 3-(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)oxypropanoic acid is Cc1cc(OCCC(=O)O)nc(-c2ccncc2)n1.
What is the InChIKey of 3-(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)oxypropanoic acid?
The InChIKey is CKQRLBGXCPASDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c1-9-8-11(19-7-4-12(17)18)16-13(15-9)10-2-5-14-6-3-10/h2-3,5-6,8H,4,7H2,1H3,(H,17,18).
What are the key properties of 3-(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)oxypropanoic acid?
3-(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)oxypropanoic acid has a molecular weight of 259.26 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)oxypropanoic acid is sourced from PubChem (CID 94075244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).