2-[2-(2,4,6-trichlorophenyl)pyrimidin-5-yl]acetic acid

C12H7Cl3N2O2 — CID 118824949

IUPAC2-[2-(2,4,6-trichlorophenyl)pyrimidin-5-yl]acetic acid
SMILESO=C(O)Cc1cnc(-c2c(Cl)cc(Cl)cc2Cl)nc1
InChIInChI=1S/C12H7Cl3N2O2/c13-7-2-8(14)11(9(15)3-7)12-16-4-6(5-17-12)1-10(18)19/h2-5H,1H2,(H,18,19)
InChIKeyYZJZCTKPXSHGBK-UHFFFAOYSA-N
MW317.56 g/mol
LogP3.73
Rot. Bonds3

About 2-[2-(2,4,6-trichlorophenyl)pyrimidin-5-yl]acetic acid

2-[2-(2,4,6-trichlorophenyl)pyrimidin-5-yl]acetic acid (PubChem CID 118824949) has the molecular formula C12H7Cl3N2O2 and a molecular weight of 317.56 g/mol. Its IUPAC name is 2-[2-(2,4,6-trichlorophenyl)pyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(2,4,6-trichlorophenyl)pyrimidin-5-yl]acetic acid
PubChem CID118824949
Molecular FormulaC12H7Cl3N2O2
Molecular Weight317.56 g/mol
Exact Mass315.96
IUPAC Name2-[2-(2,4,6-trichlorophenyl)pyrimidin-5-yl]acetic acid
SMILESO=C(O)Cc1cnc(-c2c(Cl)cc(Cl)cc2Cl)nc1
InChIInChI=1S/C12H7Cl3N2O2/c13-7-2-8(14)11(9(15)3-7)12-16-4-6(5-17-12)1-10(18)19/h2-5H,1H2,(H,18,19)
InChIKeyYZJZCTKPXSHGBK-UHFFFAOYSA-N
XLogP3.73
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.56
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4,6-trichlorophenyl)pyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[2-(2,4,6-trichlorophenyl)pyrimidin-5-yl]acetic acid (CID 118824949) is 2-[2-(2,4,6-trichlorophenyl)pyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[2-(2,4,6-trichlorophenyl)pyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[2-(2,4,6-trichlorophenyl)pyrimidin-5-yl]acetic acid is O=C(O)Cc1cnc(-c2c(Cl)cc(Cl)cc2Cl)nc1.
What is the InChIKey of 2-[2-(2,4,6-trichlorophenyl)pyrimidin-5-yl]acetic acid?
The InChIKey is YZJZCTKPXSHGBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Cl3N2O2/c13-7-2-8(14)11(9(15)3-7)12-16-4-6(5-17-12)1-10(18)19/h2-5H,1H2,(H,18,19).
What are the key properties of 2-[2-(2,4,6-trichlorophenyl)pyrimidin-5-yl]acetic acid?
2-[2-(2,4,6-trichlorophenyl)pyrimidin-5-yl]acetic acid has a molecular weight of 317.56 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4,6-trichlorophenyl)pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 118824949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).