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

C14H12ClFN2O2 — CID 102972448

IUPACethyl 2-(2-chloro-4-fluorophenyl)-4-methylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccc(F)cc2Cl)nc1C
InChIInChI=1S/C14H12ClFN2O2/c1-3-20-14(19)11-7-17-13(18-8(11)2)10-5-4-9(16)6-12(10)15/h4-7H,3H2,1-2H3
InChIKeyZBLAXOTYLKLSCJ-UHFFFAOYSA-N
MW294.71 g/mol
LogP3.42
Rot. Bonds3

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

ethyl 2-(2-chloro-4-fluorophenyl)-4-methylpyrimidine-5-carboxylate (PubChem CID 102972448) has the molecular formula C14H12ClFN2O2 and a molecular weight of 294.71 g/mol. Its IUPAC name is ethyl 2-(2-chloro-4-fluorophenyl)-4-methylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-chloro-4-fluorophenyl)-4-methylpyrimidine-5-carboxylate
PubChem CID102972448
Molecular FormulaC14H12ClFN2O2
Molecular Weight294.71 g/mol
Exact Mass294.06
IUPAC Nameethyl 2-(2-chloro-4-fluorophenyl)-4-methylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccc(F)cc2Cl)nc1C
InChIInChI=1S/C14H12ClFN2O2/c1-3-20-14(19)11-7-17-13(18-8(11)2)10-5-4-9(16)6-12(10)15/h4-7H,3H2,1-2H3
InChIKeyZBLAXOTYLKLSCJ-UHFFFAOYSA-N
XLogP3.42
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.71
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 6-(2-chloro-4-fluorophenyl)-2-methylpyridine-3-carboxylate
CID 115917522
ethyl 5-chloro-2-(2,4-difluorophenyl)pyridine-3-carboxylate
CID 77174619
ethyl 2-(2-bromo-5-fluorophenyl)-4-ethylpyrimidine-5-carboxylate
CID 107923921
ethyl 2-(3,4-dichlorophenyl)-5-fluorobenzoate
CID 134623240
2-(2-chloro-4-fluorophenyl)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 62945715
ethyl 5-(2-chloro-4-fluorophenyl)-2H-triazole-4-carboxylate
CID 169399029
ethyl 5-(2-chloro-4-fluorophenyl)-1,3,4-oxadiazole-2-carboxylate
CID 112685436
ethyl 4-methyl-2-(6-methyl-2-pyridinyl)pyrimidine-5-carboxylate
CID 102972377
ethyl 4-methyl-2-(2-methylpyrimidin-4-yl)pyrimidine-5-carboxylate
CID 102972483
ethyl 2-chloro-7-fluoroquinoline-4-carboxylate
CID 170330637
diethyl 4-(2-chloro-4-fluorophenyl)-2,6-di(cyclobutyl)pyridine-3,5-dicarboxylate
CID 176565653
ethyl 2-(3-ethyl-2-pyridinyl)-4-methylpyrimidine-5-carboxylate
CID 102972459

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-chloro-4-fluorophenyl)-4-methylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-(2-chloro-4-fluorophenyl)-4-methylpyrimidine-5-carboxylate (CID 102972448) is ethyl 2-(2-chloro-4-fluorophenyl)-4-methylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-(2-chloro-4-fluorophenyl)-4-methylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-(2-chloro-4-fluorophenyl)-4-methylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(-c2ccc(F)cc2Cl)nc1C.
What is the InChIKey of ethyl 2-(2-chloro-4-fluorophenyl)-4-methylpyrimidine-5-carboxylate?
The InChIKey is ZBLAXOTYLKLSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN2O2/c1-3-20-14(19)11-7-17-13(18-8(11)2)10-5-4-9(16)6-12(10)15/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 2-(2-chloro-4-fluorophenyl)-4-methylpyrimidine-5-carboxylate?
ethyl 2-(2-chloro-4-fluorophenyl)-4-methylpyrimidine-5-carboxylate has a molecular weight of 294.71 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-chloro-4-fluorophenyl)-4-methylpyrimidine-5-carboxylate is sourced from PubChem (CID 102972448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).