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

C13H9Cl3N2O2 — CID 1476068

IUPAC(2,6-dimethylpyrimidin-4-yl) 2,4,6-trichlorobenzoate
SMILESCc1cc(OC(=O)c2c(Cl)cc(Cl)cc2Cl)nc(C)n1
InChIInChI=1S/C13H9Cl3N2O2/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
InChIKeyHTENBYCZJPUMAQ-UHFFFAOYSA-N
MW331.59 g/mol
LogP4.27
Rot. Bonds2

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

(2,6-dimethylpyrimidin-4-yl) 2,4,6-trichlorobenzoate (PubChem CID 1476068) has the molecular formula C13H9Cl3N2O2 and a molecular weight of 331.59 g/mol. Its IUPAC name is (2,6-dimethylpyrimidin-4-yl) 2,4,6-trichlorobenzoate.

Molecular Properties

Compound Name(2,6-dimethylpyrimidin-4-yl) 2,4,6-trichlorobenzoate
PubChem CID1476068
Molecular FormulaC13H9Cl3N2O2
Molecular Weight331.59 g/mol
Exact Mass329.97
IUPAC Name(2,6-dimethylpyrimidin-4-yl) 2,4,6-trichlorobenzoate
SMILESCc1cc(OC(=O)c2c(Cl)cc(Cl)cc2Cl)nc(C)n1
InChIInChI=1S/C13H9Cl3N2O2/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
InChIKeyHTENBYCZJPUMAQ-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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Related Compounds

2,6-Dimethyl-4-pyrimidinyl 2,4-dichlorobenzenecarboxylate
CID 1476061
2,6-Dimethyl-4-pyrimidinyl 2,4,6-trifluorobenzenecarboxylate
CID 1478952
2,6-Dimethyl-4-pyrimidinyl 2,6-dichlorobenzenecarboxylate
CID 1476072
2-(Methylsulfanyl)-5,6,7,8-tetrahydro-4-quinazolinyl 4-chlorobenzenecarboxylate
CID 1474906
2-(Methylsulfanyl)-5,6,7,8-tetrahydro-4-quinazolinyl 2-chlorobenzenecarboxylate
CID 1474907
4,6-Dimethyl-2-pyrimidinyl 2,4,6-trichlorobenzenecarboxylate
CID 1476069
2,6-Dimethyl-4-pyrimidinyl 2-chloro-4,5-difluorobenzenecarboxylate
CID 1478947
4,6-Dimethyl-2-pyrimidinyl 2,4-dichlorobenzenecarboxylate
CID 1476064
(6-Methyl-2-propan-2-ylpyrimidin-4-yl) 4-chlorobenzoate
CID 76323190
(6-Methyl-2-propan-2-ylpyrimidin-4-yl) 4-fluorobenzoate
CID 76326769
methyl (E)-2-[2-[[2-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate
CID 58082062
(2-Chlorophenyl)methyl 4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]oxybenzoate
CID 175314190

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylpyrimidin-4-yl) 2,4,6-trichlorobenzoate?
The IUPAC name of (2,6-dimethylpyrimidin-4-yl) 2,4,6-trichlorobenzoate (CID 1476068) is (2,6-dimethylpyrimidin-4-yl) 2,4,6-trichlorobenzoate.
What is the SMILES notation for (2,6-dimethylpyrimidin-4-yl) 2,4,6-trichlorobenzoate?
The canonical SMILES for (2,6-dimethylpyrimidin-4-yl) 2,4,6-trichlorobenzoate is Cc1cc(OC(=O)c2c(Cl)cc(Cl)cc2Cl)nc(C)n1.
What is the InChIKey of (2,6-dimethylpyrimidin-4-yl) 2,4,6-trichlorobenzoate?
The InChIKey is HTENBYCZJPUMAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl3N2O2/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-trichlorobenzoate?
(2,6-dimethylpyrimidin-4-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 (2,6-dimethylpyrimidin-4-yl) 2,4,6-trichlorobenzoate is sourced from PubChem (CID 1476068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).