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

C13H9F3N2O2 — CID 1478952

IUPAC(2,6-dimethylpyrimidin-4-yl) 2,4,6-trifluorobenzoate
SMILESCc1cc(OC(=O)c2c(F)cc(F)cc2F)nc(C)n1
InChIInChI=1S/C13H9F3N2O2/c1-6-3-11(18-7(2)17-6)20-13(19)12-9(15)4-8(14)5-10(12)16/h3-5H,1-2H3
InChIKeyUKPFQPJMKCRAEA-UHFFFAOYSA-N
MW282.22 g/mol
LogP2.73
Rot. Bonds2

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

(2,6-dimethylpyrimidin-4-yl) 2,4,6-trifluorobenzoate (PubChem CID 1478952) has the molecular formula C13H9F3N2O2 and a molecular weight of 282.22 g/mol. Its IUPAC name is (2,6-dimethylpyrimidin-4-yl) 2,4,6-trifluorobenzoate.

Molecular Properties

Compound Name(2,6-dimethylpyrimidin-4-yl) 2,4,6-trifluorobenzoate
PubChem CID1478952
Molecular FormulaC13H9F3N2O2
Molecular Weight282.22 g/mol
Exact Mass282.06
IUPAC Name(2,6-dimethylpyrimidin-4-yl) 2,4,6-trifluorobenzoate
SMILESCc1cc(OC(=O)c2c(F)cc(F)cc2F)nc(C)n1
InChIInChI=1S/C13H9F3N2O2/c1-6-3-11(18-7(2)17-6)20-13(19)12-9(15)4-8(14)5-10(12)16/h3-5H,1-2H3
InChIKeyUKPFQPJMKCRAEA-UHFFFAOYSA-N
XLogP2.73
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.22
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Fluacrypyrim
CID 9954185
Ethyl 4-(2-chloro-6-methylpyrimidin-4-yloxy)benzoate
CID 1929655
Methyl 4-(6-methyl-2-methylsulfanylpyrimidin-4-yl)oxybenzoate
CID 705813
2,6-Dimethyl-4-pyrimidinyl 2,4-dichlorobenzenecarboxylate
CID 1476061
methyl (E)-2-[2-[[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate
CID 58082060
2,6-Dimethyl-4-pyrimidinyl 2,6-dichlorobenzenecarboxylate
CID 1476072
2,6-Dimethyl-4-pyrimidinyl 2,4,6-trichlorobenzenecarboxylate
CID 1476068
2,6-Dimethyl-4-pyrimidinyl 2-chloro-4,5-difluorobenzenecarboxylate
CID 1478947
Methyl 4-[(4-methyl-6-phenoxypyrimidin-2-yl)oxy]benzoate
CID 3237582
Methyl 3-methoxy-2-[2-(2-isopropoxy-6-trifluoromethylpyrimidin-4-yloxymethyl) phenyl]acrylate
CID 53395020
Methyl 4-[(2-chloro-6-methyl-4-pyrimidinyl)oxy]benzoate
CID 1713367
methyl (E)-2-[2-[[2-(diethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate
CID 71655000

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylpyrimidin-4-yl) 2,4,6-trifluorobenzoate?
The IUPAC name of (2,6-dimethylpyrimidin-4-yl) 2,4,6-trifluorobenzoate (CID 1478952) is (2,6-dimethylpyrimidin-4-yl) 2,4,6-trifluorobenzoate.
What is the SMILES notation for (2,6-dimethylpyrimidin-4-yl) 2,4,6-trifluorobenzoate?
The canonical SMILES for (2,6-dimethylpyrimidin-4-yl) 2,4,6-trifluorobenzoate is Cc1cc(OC(=O)c2c(F)cc(F)cc2F)nc(C)n1.
What is the InChIKey of (2,6-dimethylpyrimidin-4-yl) 2,4,6-trifluorobenzoate?
The InChIKey is UKPFQPJMKCRAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N2O2/c1-6-3-11(18-7(2)17-6)20-13(19)12-9(15)4-8(14)5-10(12)16/h3-5H,1-2H3.
What are the key properties of (2,6-dimethylpyrimidin-4-yl) 2,4,6-trifluorobenzoate?
(2,6-dimethylpyrimidin-4-yl) 2,4,6-trifluorobenzoate has a molecular weight of 282.22 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylpyrimidin-4-yl) 2,4,6-trifluorobenzoate is sourced from PubChem (CID 1478952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).