2-[3-[2-(2-ethylpyrimidin-5-yl)imidazol-1-yl]phenyl]acetic acid

C17H16N4O2 — CID 70706072

IUPAC2-[3-[2-(2-ethylpyrimidin-5-yl)imidazol-1-yl]phenyl]acetic acid
SMILESCCc1ncc(-c2nccn2-c2cccc(CC(=O)O)c2)cn1
InChIInChI=1S/C17H16N4O2/c1-2-15-19-10-13(11-20-15)17-18-6-7-21(17)14-5-3-4-12(8-14)9-16(22)23/h3-8,10-11H,2,9H2,1H3,(H,22,23)
InChIKeyJIBRMSNZNUIHIO-UHFFFAOYSA-N
MW308.34 g/mol
LogP2.52
Rot. Bonds5

About 2-[3-[2-(2-ethylpyrimidin-5-yl)imidazol-1-yl]phenyl]acetic acid

2-[3-[2-(2-ethylpyrimidin-5-yl)imidazol-1-yl]phenyl]acetic acid (PubChem CID 70706072) has the molecular formula C17H16N4O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is 2-[3-[2-(2-ethylpyrimidin-5-yl)imidazol-1-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-(2-ethylpyrimidin-5-yl)imidazol-1-yl]phenyl]acetic acid
PubChem CID70706072
Molecular FormulaC17H16N4O2
Molecular Weight308.34 g/mol
Exact Mass308.13
IUPAC Name2-[3-[2-(2-ethylpyrimidin-5-yl)imidazol-1-yl]phenyl]acetic acid
SMILESCCc1ncc(-c2nccn2-c2cccc(CC(=O)O)c2)cn1
InChIInChI=1S/C17H16N4O2/c1-2-15-19-10-13(11-20-15)17-18-6-7-21(17)14-5-3-4-12(8-14)9-16(22)23/h3-8,10-11H,2,9H2,1H3,(H,22,23)
InChIKeyJIBRMSNZNUIHIO-UHFFFAOYSA-N
XLogP2.52
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(2-ethylpyrimidin-5-yl)imidazol-1-yl]phenyl]acetic acid?
The IUPAC name of 2-[3-[2-(2-ethylpyrimidin-5-yl)imidazol-1-yl]phenyl]acetic acid (CID 70706072) is 2-[3-[2-(2-ethylpyrimidin-5-yl)imidazol-1-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[2-(2-ethylpyrimidin-5-yl)imidazol-1-yl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[2-(2-ethylpyrimidin-5-yl)imidazol-1-yl]phenyl]acetic acid is CCc1ncc(-c2nccn2-c2cccc(CC(=O)O)c2)cn1.
What is the InChIKey of 2-[3-[2-(2-ethylpyrimidin-5-yl)imidazol-1-yl]phenyl]acetic acid?
The InChIKey is JIBRMSNZNUIHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2/c1-2-15-19-10-13(11-20-15)17-18-6-7-21(17)14-5-3-4-12(8-14)9-16(22)23/h3-8,10-11H,2,9H2,1H3,(H,22,23).
What are the key properties of 2-[3-[2-(2-ethylpyrimidin-5-yl)imidazol-1-yl]phenyl]acetic acid?
2-[3-[2-(2-ethylpyrimidin-5-yl)imidazol-1-yl]phenyl]acetic acid has a molecular weight of 308.34 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(2-ethylpyrimidin-5-yl)imidazol-1-yl]phenyl]acetic acid is sourced from PubChem (CID 70706072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).