ethyl 4-chloro-2-(2-chloro-6-fluorophenyl)-6-methylpyrimidine-5-carboxylate

C14H11Cl2FN2O2 — CID 118348302

IUPACethyl 4-chloro-2-(2-chloro-6-fluorophenyl)-6-methylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(-c2c(F)cccc2Cl)nc1Cl
InChIInChI=1S/C14H11Cl2FN2O2/c1-3-21-14(20)10-7(2)18-13(19-12(10)16)11-8(15)5-4-6-9(11)17/h4-6H,3H2,1-2H3
InChIKeyAUGUSJGFTVAAMV-UHFFFAOYSA-N
MW329.16 g/mol
LogP4.07
Rot. Bonds3

About ethyl 4-chloro-2-(2-chloro-6-fluorophenyl)-6-methylpyrimidine-5-carboxylate

ethyl 4-chloro-2-(2-chloro-6-fluorophenyl)-6-methylpyrimidine-5-carboxylate (PubChem CID 118348302) has the molecular formula C14H11Cl2FN2O2 and a molecular weight of 329.16 g/mol. Its IUPAC name is ethyl 4-chloro-2-(2-chloro-6-fluorophenyl)-6-methylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-chloro-2-(2-chloro-6-fluorophenyl)-6-methylpyrimidine-5-carboxylate
PubChem CID118348302
Molecular FormulaC14H11Cl2FN2O2
Molecular Weight329.16 g/mol
Exact Mass328.02
IUPAC Nameethyl 4-chloro-2-(2-chloro-6-fluorophenyl)-6-methylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(-c2c(F)cccc2Cl)nc1Cl
InChIInChI=1S/C14H11Cl2FN2O2/c1-3-21-14(20)10-7(2)18-13(19-12(10)16)11-8(15)5-4-6-9(11)17/h4-6H,3H2,1-2H3
InChIKeyAUGUSJGFTVAAMV-UHFFFAOYSA-N
XLogP4.07
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.16
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2,6-difluorobenzoate
CID 519631
ethyl 4-amino-2-(2-chlorophenyl)-6-methylpyrimidine-5-carboxylate
CID 116647802
ethyl 2-(2-chloro-6-fluorophenyl)-5-methyl-1,3-thiazole-4-carboxylate
CID 116526266
ethyl 2-amino-5-(2-chloro-6-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 53271473
ethyl 2-(3,5-dichlorophenyl)-6-fluorobenzoate
CID 134623708
ethyl 4-chloro-6-methyl-2-[4-(1-methylcyclopropyl)phenyl]pyrimidine-5-carboxylate
CID 155338243
ethyl 4-amino-5-chloro-2-methylquinoline-3-carboxylate
CID 11780400
ethyl 2-chloro-4,6-dimethylpyrimidine-5-carboxylate
CID 59868739
ethyl 3-(2-chloro-6-methylphenyl)-5-propan-2-yl-1,2-oxazole-4-carboxylate
CID 142332307
(3-ethoxycarbonylfuran-2-yl)methyl 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 16529329
diethyl 5-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]benzene-1,3-dicarboxylate
CID 43009709
propyl 2-chloro-6-fluorobenzoate
CID 43389524

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-2-(2-chloro-6-fluorophenyl)-6-methylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-chloro-2-(2-chloro-6-fluorophenyl)-6-methylpyrimidine-5-carboxylate (CID 118348302) is ethyl 4-chloro-2-(2-chloro-6-fluorophenyl)-6-methylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-chloro-2-(2-chloro-6-fluorophenyl)-6-methylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-chloro-2-(2-chloro-6-fluorophenyl)-6-methylpyrimidine-5-carboxylate is CCOC(=O)c1c(C)nc(-c2c(F)cccc2Cl)nc1Cl.
What is the InChIKey of ethyl 4-chloro-2-(2-chloro-6-fluorophenyl)-6-methylpyrimidine-5-carboxylate?
The InChIKey is AUGUSJGFTVAAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2FN2O2/c1-3-21-14(20)10-7(2)18-13(19-12(10)16)11-8(15)5-4-6-9(11)17/h4-6H,3H2,1-2H3.
What are the key properties of ethyl 4-chloro-2-(2-chloro-6-fluorophenyl)-6-methylpyrimidine-5-carboxylate?
ethyl 4-chloro-2-(2-chloro-6-fluorophenyl)-6-methylpyrimidine-5-carboxylate has a molecular weight of 329.16 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-2-(2-chloro-6-fluorophenyl)-6-methylpyrimidine-5-carboxylate is sourced from PubChem (CID 118348302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).