2-(5-cyano-6-methyl-2-phenylpyrimidin-4-yl)oxyacetic acid

C14H11N3O3 — CID 14391814

IUPAC2-(5-cyano-6-methyl-2-phenylpyrimidin-4-yl)oxyacetic acid
SMILESCc1nc(-c2ccccc2)nc(OCC(=O)O)c1C#N
InChIInChI=1S/C14H11N3O3/c1-9-11(7-15)14(20-8-12(18)19)17-13(16-9)10-5-3-2-4-6-10/h2-6H,8H2,1H3,(H,18,19)
InChIKeyUNDLRRGBAHTKHG-UHFFFAOYSA-N
MW269.26 g/mol
LogP1.79
Rot. Bonds4

About 2-(5-cyano-6-methyl-2-phenylpyrimidin-4-yl)oxyacetic acid

2-(5-cyano-6-methyl-2-phenylpyrimidin-4-yl)oxyacetic acid (PubChem CID 14391814) has the molecular formula C14H11N3O3 and a molecular weight of 269.26 g/mol. Its IUPAC name is 2-(5-cyano-6-methyl-2-phenylpyrimidin-4-yl)oxyacetic acid.

Molecular Properties

Compound Name2-(5-cyano-6-methyl-2-phenylpyrimidin-4-yl)oxyacetic acid
PubChem CID14391814
Molecular FormulaC14H11N3O3
Molecular Weight269.26 g/mol
Exact Mass269.08
IUPAC Name2-(5-cyano-6-methyl-2-phenylpyrimidin-4-yl)oxyacetic acid
SMILESCc1nc(-c2ccccc2)nc(OCC(=O)O)c1C#N
InChIInChI=1S/C14H11N3O3/c1-9-11(7-15)14(20-8-12(18)19)17-13(16-9)10-5-3-2-4-6-10/h2-6H,8H2,1H3,(H,18,19)
InChIKeyUNDLRRGBAHTKHG-UHFFFAOYSA-N
XLogP1.79
TPSA96.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5-cyano-6-methyl-2-phenylpyrimidin-4-yl)oxyacetic acid?
The IUPAC name of 2-(5-cyano-6-methyl-2-phenylpyrimidin-4-yl)oxyacetic acid (CID 14391814) is 2-(5-cyano-6-methyl-2-phenylpyrimidin-4-yl)oxyacetic acid.
What is the SMILES notation for 2-(5-cyano-6-methyl-2-phenylpyrimidin-4-yl)oxyacetic acid?
The canonical SMILES for 2-(5-cyano-6-methyl-2-phenylpyrimidin-4-yl)oxyacetic acid is Cc1nc(-c2ccccc2)nc(OCC(=O)O)c1C#N.
What is the InChIKey of 2-(5-cyano-6-methyl-2-phenylpyrimidin-4-yl)oxyacetic acid?
The InChIKey is UNDLRRGBAHTKHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O3/c1-9-11(7-15)14(20-8-12(18)19)17-13(16-9)10-5-3-2-4-6-10/h2-6H,8H2,1H3,(H,18,19).
What are the key properties of 2-(5-cyano-6-methyl-2-phenylpyrimidin-4-yl)oxyacetic acid?
2-(5-cyano-6-methyl-2-phenylpyrimidin-4-yl)oxyacetic acid has a molecular weight of 269.26 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-cyano-6-methyl-2-phenylpyrimidin-4-yl)oxyacetic acid is sourced from PubChem (CID 14391814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).