(2,6-dimethylpyrimidin-4-yl) 2-chloro-4,5-difluorobenzoate

C13H9ClF2N2O2 — CID 1478947

IUPAC(2,6-dimethylpyrimidin-4-yl) 2-chloro-4,5-difluorobenzoate
SMILESCc1cc(OC(=O)c2cc(F)c(F)cc2Cl)nc(C)n1
InChIInChI=1S/C13H9ClF2N2O2/c1-6-3-12(18-7(2)17-6)20-13(19)8-4-10(15)11(16)5-9(8)14/h3-5H,1-2H3
InChIKeyDDNNLKFQTALBMD-UHFFFAOYSA-N
MW298.68 g/mol
LogP3.24
Rot. Bonds2

About (2,6-dimethylpyrimidin-4-yl) 2-chloro-4,5-difluorobenzoate

(2,6-dimethylpyrimidin-4-yl) 2-chloro-4,5-difluorobenzoate (PubChem CID 1478947) has the molecular formula C13H9ClF2N2O2 and a molecular weight of 298.68 g/mol. Its IUPAC name is (2,6-dimethylpyrimidin-4-yl) 2-chloro-4,5-difluorobenzoate.

Molecular Properties

Compound Name(2,6-dimethylpyrimidin-4-yl) 2-chloro-4,5-difluorobenzoate
PubChem CID1478947
Molecular FormulaC13H9ClF2N2O2
Molecular Weight298.68 g/mol
Exact Mass298.03
IUPAC Name(2,6-dimethylpyrimidin-4-yl) 2-chloro-4,5-difluorobenzoate
SMILESCc1cc(OC(=O)c2cc(F)c(F)cc2Cl)nc(C)n1
InChIInChI=1S/C13H9ClF2N2O2/c1-6-3-12(18-7(2)17-6)20-13(19)8-4-10(15)11(16)5-9(8)14/h3-5H,1-2H3
InChIKeyDDNNLKFQTALBMD-UHFFFAOYSA-N
XLogP3.24
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.68
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylpyrimidin-4-yl) 2-chloro-4,5-difluorobenzoate?
The IUPAC name of (2,6-dimethylpyrimidin-4-yl) 2-chloro-4,5-difluorobenzoate (CID 1478947) is (2,6-dimethylpyrimidin-4-yl) 2-chloro-4,5-difluorobenzoate.
What is the SMILES notation for (2,6-dimethylpyrimidin-4-yl) 2-chloro-4,5-difluorobenzoate?
The canonical SMILES for (2,6-dimethylpyrimidin-4-yl) 2-chloro-4,5-difluorobenzoate is Cc1cc(OC(=O)c2cc(F)c(F)cc2Cl)nc(C)n1.
What is the InChIKey of (2,6-dimethylpyrimidin-4-yl) 2-chloro-4,5-difluorobenzoate?
The InChIKey is DDNNLKFQTALBMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF2N2O2/c1-6-3-12(18-7(2)17-6)20-13(19)8-4-10(15)11(16)5-9(8)14/h3-5H,1-2H3.
What are the key properties of (2,6-dimethylpyrimidin-4-yl) 2-chloro-4,5-difluorobenzoate?
(2,6-dimethylpyrimidin-4-yl) 2-chloro-4,5-difluorobenzoate has a molecular weight of 298.68 g/mol, XLogP of 3.24, 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-chloro-4,5-difluorobenzoate is sourced from PubChem (CID 1478947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).