(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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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 2-chlorobenzenecarboxylate
CID 1474907
2,6-Dimethyl-4-pyrimidinyl 2,4,6-trichlorobenzenecarboxylate
CID 1476068
Methyl 4-[(2-chloro-6-methyl-4-pyrimidinyl)oxy]benzoate
CID 1713367
(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)-[4-(trifluoromethyl)-5,6-dihydrofuro[2,3-d]pyrimidin-2-yl]methanone
CID 67799112
3-((4-chloro-2,6-dimethylpyrimidin-5-yl)ethynyl)-7-fluoro-2H-chromen-2-one
CID 89655009
Ethyl 4-[2-(4-chlorophenyl)-5-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-yl]oxybenzoate
CID 129051934

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).