(4,6-dimethylpyrimidin-2-yl) 2,4,6-trichlorobenzoate

C13H9Cl3N2O2 — CID 1476069

IUPAC(4,6-dimethylpyrimidin-2-yl) 2,4,6-trichlorobenzoate
SMILESCc1cc(C)nc(OC(=O)c2c(Cl)cc(Cl)cc2Cl)n1
InChIInChI=1S/C13H9Cl3N2O2/c1-6-3-7(2)18-13(17-6)20-12(19)11-9(15)4-8(14)5-10(11)16/h3-5H,1-2H3
InChIKeyKKBQYZLXJKYKLF-UHFFFAOYSA-N
MW331.59 g/mol
LogP4.27
Rot. Bonds2

About (4,6-dimethylpyrimidin-2-yl) 2,4,6-trichlorobenzoate

(4,6-dimethylpyrimidin-2-yl) 2,4,6-trichlorobenzoate (PubChem CID 1476069) has the molecular formula C13H9Cl3N2O2 and a molecular weight of 331.59 g/mol. Its IUPAC name is (4,6-dimethylpyrimidin-2-yl) 2,4,6-trichlorobenzoate.

Molecular Properties

Compound Name(4,6-dimethylpyrimidin-2-yl) 2,4,6-trichlorobenzoate
PubChem CID1476069
Molecular FormulaC13H9Cl3N2O2
Molecular Weight331.59 g/mol
Exact Mass329.97
IUPAC Name(4,6-dimethylpyrimidin-2-yl) 2,4,6-trichlorobenzoate
SMILESCc1cc(C)nc(OC(=O)c2c(Cl)cc(Cl)cc2Cl)n1
InChIInChI=1S/C13H9Cl3N2O2/c1-6-3-7(2)18-13(17-6)20-12(19)11-9(15)4-8(14)5-10(11)16/h3-5H,1-2H3
InChIKeyKKBQYZLXJKYKLF-UHFFFAOYSA-N
XLogP4.27
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.59
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4,6-dimethylpyrimidin-2-yl) 2,4,6-trichlorobenzoate?
The IUPAC name of (4,6-dimethylpyrimidin-2-yl) 2,4,6-trichlorobenzoate (CID 1476069) is (4,6-dimethylpyrimidin-2-yl) 2,4,6-trichlorobenzoate.
What is the SMILES notation for (4,6-dimethylpyrimidin-2-yl) 2,4,6-trichlorobenzoate?
The canonical SMILES for (4,6-dimethylpyrimidin-2-yl) 2,4,6-trichlorobenzoate is Cc1cc(C)nc(OC(=O)c2c(Cl)cc(Cl)cc2Cl)n1.
What is the InChIKey of (4,6-dimethylpyrimidin-2-yl) 2,4,6-trichlorobenzoate?
The InChIKey is KKBQYZLXJKYKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl3N2O2/c1-6-3-7(2)18-13(17-6)20-12(19)11-9(15)4-8(14)5-10(11)16/h3-5H,1-2H3.
What are the key properties of (4,6-dimethylpyrimidin-2-yl) 2,4,6-trichlorobenzoate?
(4,6-dimethylpyrimidin-2-yl) 2,4,6-trichlorobenzoate has a molecular weight of 331.59 g/mol, XLogP of 4.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-dimethylpyrimidin-2-yl) 2,4,6-trichlorobenzoate is sourced from PubChem (CID 1476069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).