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

C14H12ClFN2O2 — CID 163743025

IUPACethyl 2-chloro-4-(4-fluorophenyl)-6-methylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(Cl)nc1-c1ccc(F)cc1
InChIInChI=1S/C14H12ClFN2O2/c1-3-20-13(19)11-8(2)17-14(15)18-12(11)9-4-6-10(16)7-5-9/h4-7H,3H2,1-2H3
InChIKeyLJKVDQJKWNLFQW-UHFFFAOYSA-N
MW294.71 g/mol
LogP3.42
Rot. Bonds3

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

ethyl 2-chloro-4-(4-fluorophenyl)-6-methylpyrimidine-5-carboxylate (PubChem CID 163743025) has the molecular formula C14H12ClFN2O2 and a molecular weight of 294.71 g/mol. Its IUPAC name is ethyl 2-chloro-4-(4-fluorophenyl)-6-methylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-chloro-4-(4-fluorophenyl)-6-methylpyrimidine-5-carboxylate
PubChem CID163743025
Molecular FormulaC14H12ClFN2O2
Molecular Weight294.71 g/mol
Exact Mass294.06
IUPAC Nameethyl 2-chloro-4-(4-fluorophenyl)-6-methylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(Cl)nc1-c1ccc(F)cc1
InChIInChI=1S/C14H12ClFN2O2/c1-3-20-13(19)11-8(2)17-14(15)18-12(11)9-4-6-10(16)7-5-9/h4-7H,3H2,1-2H3
InChIKeyLJKVDQJKWNLFQW-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 2-chloro-4,6-dimethylpyrimidine-5-carboxylate
CID 59868739
diethyl 2-(4-chlorophenyl)-4,6-dimethylpyridine-3,5-dicarboxylate
CID 122366670
ethyl 2-(4-chlorophenoxy)-4-(4-methoxyphenyl)-6-methylpyrimidine-5-carboxylate
CID 122369282
ethyl 4-(4-chlorophenyl)-6-methyl-2-(4-methylphenyl)sulfanylpyrimidine-5-carboxylate
CID 134843538
ethyl 4-(4-fluorophenyl)-2-methylquinoline-3-carboxylate
CID 11594733
ethyl 4-(4-fluorophenyl)-2-methyl-6-(trifluoromethyl)pyridine-3-carboxylate
CID 10687624
ethyl 4-(4-fluorophenyl)-2-(methylamino)-6-propan-2-ylpyrimidine-5-carboxylate
CID 19784633
CID 154709525
CID 154709525
ethyl 2-ethyl-4-methyl-6-phenylpyrimidine-5-carboxylate
CID 139241104
ethyl 2-(diethylamino)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidine-5-carboxylate
CID 11530572
2-amino-4-(4-fluorophenyl)-6-methylpyrimidine-5-carboxylic acid
CID 53430507
ethyl 2-(4-fluorophenyl)-5-methyl-1H-imidazole-4-carboxylate
CID 43445087

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-4-(4-fluorophenyl)-6-methylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-chloro-4-(4-fluorophenyl)-6-methylpyrimidine-5-carboxylate (CID 163743025) is ethyl 2-chloro-4-(4-fluorophenyl)-6-methylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-chloro-4-(4-fluorophenyl)-6-methylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-chloro-4-(4-fluorophenyl)-6-methylpyrimidine-5-carboxylate is CCOC(=O)c1c(C)nc(Cl)nc1-c1ccc(F)cc1.
What is the InChIKey of ethyl 2-chloro-4-(4-fluorophenyl)-6-methylpyrimidine-5-carboxylate?
The InChIKey is LJKVDQJKWNLFQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN2O2/c1-3-20-13(19)11-8(2)17-14(15)18-12(11)9-4-6-10(16)7-5-9/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 2-chloro-4-(4-fluorophenyl)-6-methylpyrimidine-5-carboxylate?
ethyl 2-chloro-4-(4-fluorophenyl)-6-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-chloro-4-(4-fluorophenyl)-6-methylpyrimidine-5-carboxylate is sourced from PubChem (CID 163743025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).