ethyl 2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidine-4-carboxylate

C19H14ClFN2O3 — CID 11689277

IUPACethyl 2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidine-4-carboxylate
SMILESCCOC(=O)c1ccnc(-c2ccc(Oc3ccc(Cl)cc3F)cc2)n1
InChIInChI=1S/C19H14ClFN2O3/c1-2-25-19(24)16-9-10-22-18(23-16)12-3-6-14(7-4-12)26-17-8-5-13(20)11-15(17)21/h3-11H,2H2,1H3
InChIKeyRPPKXPCHBNPVIM-UHFFFAOYSA-N
MW372.78 g/mol
LogP4.91
Rot. Bonds5

About ethyl 2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidine-4-carboxylate

ethyl 2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidine-4-carboxylate (PubChem CID 11689277) has the molecular formula C19H14ClFN2O3 and a molecular weight of 372.78 g/mol. Its IUPAC name is ethyl 2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidine-4-carboxylate
PubChem CID11689277
Molecular FormulaC19H14ClFN2O3
Molecular Weight372.78 g/mol
Exact Mass372.07
IUPAC Nameethyl 2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidine-4-carboxylate
SMILESCCOC(=O)c1ccnc(-c2ccc(Oc3ccc(Cl)cc3F)cc2)n1
InChIInChI=1S/C19H14ClFN2O3/c1-2-25-19(24)16-9-10-22-18(23-16)12-3-6-14(7-4-12)26-17-8-5-13(20)11-15(17)21/h3-11H,2H2,1H3
InChIKeyRPPKXPCHBNPVIM-UHFFFAOYSA-N
XLogP4.91
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.78
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[4-(2-ethoxy-2-oxoethoxy)phenyl]pyrimidine-4-carboxylate
CID 174475566
6-(1-amino-1-oxopropan-2-yl)oxy-2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidine-4-carboxamide
CID 71283327
ethyl 2-(3-methoxyphenyl)pyrimidine-4-carboxylate
CID 113341045
2-(3-ethoxy-4-ethoxycarbonylphenyl)pyrimidine-4-carboxylic acid
CID 145227831
6-[(2S)-1-amino-3-oxopropan-2-yl]oxy-2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidine-4-carboxamide
CID 89422495
ethyl 6-chloro-5-fluoropyridine-2-carboxylate
CID 46311494
ethyl 5-chloro-2-phenoxybenzoate
CID 11652014
ethyl 2-(5-bromo-2-methylphenyl)pyrimidine-4-carboxylate
CID 112751700
ethyl 4-[4-(1,1-difluoroethyl)phenoxy]-3-fluorobenzoate
CID 142415329
2-[4-(4-chloro-2-fluorophenoxy)phenyl]-6-(2-methylpiperazin-1-yl)pyrimidine-4-carboxamide
CID 155393255
ethyl 5-(4-chlorophenoxy)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-triazine-6-carboxylate
CID 71228347
ethyl 4-chloro-2-(4-fluoro-3-methoxyphenyl)pyrimidine-5-carboxylate
CID 59777590

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidine-4-carboxylate?
The IUPAC name of ethyl 2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidine-4-carboxylate (CID 11689277) is ethyl 2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidine-4-carboxylate?
The canonical SMILES for ethyl 2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidine-4-carboxylate is CCOC(=O)c1ccnc(-c2ccc(Oc3ccc(Cl)cc3F)cc2)n1.
What is the InChIKey of ethyl 2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidine-4-carboxylate?
The InChIKey is RPPKXPCHBNPVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClFN2O3/c1-2-25-19(24)16-9-10-22-18(23-16)12-3-6-14(7-4-12)26-17-8-5-13(20)11-15(17)21/h3-11H,2H2,1H3.
What are the key properties of ethyl 2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidine-4-carboxylate?
ethyl 2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidine-4-carboxylate has a molecular weight of 372.78 g/mol, XLogP of 4.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidine-4-carboxylate is sourced from PubChem (CID 11689277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).