ethyl 2-(4-bromophenoxy)-4-(3-fluorophenyl)-6-methylpyrimidine-5-carboxylate

C20H16BrFN2O3 — CID 122369285

IUPACethyl 2-(4-bromophenoxy)-4-(3-fluorophenyl)-6-methylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(Oc2ccc(Br)cc2)nc1-c1cccc(F)c1
InChIInChI=1S/C20H16BrFN2O3/c1-3-26-19(25)17-12(2)23-20(27-16-9-7-14(21)8-10-16)24-18(17)13-5-4-6-15(22)11-13/h4-11H,3H2,1-2H3
InChIKeyMCCAYESEBPSQNJ-UHFFFAOYSA-N
MW431.26 g/mol
LogP5.32
Rot. Bonds5

About ethyl 2-(4-bromophenoxy)-4-(3-fluorophenyl)-6-methylpyrimidine-5-carboxylate

ethyl 2-(4-bromophenoxy)-4-(3-fluorophenyl)-6-methylpyrimidine-5-carboxylate (PubChem CID 122369285) has the molecular formula C20H16BrFN2O3 and a molecular weight of 431.26 g/mol. Its IUPAC name is ethyl 2-(4-bromophenoxy)-4-(3-fluorophenyl)-6-methylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-bromophenoxy)-4-(3-fluorophenyl)-6-methylpyrimidine-5-carboxylate
PubChem CID122369285
Molecular FormulaC20H16BrFN2O3
Molecular Weight431.26 g/mol
Exact Mass430.03
IUPAC Nameethyl 2-(4-bromophenoxy)-4-(3-fluorophenyl)-6-methylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(Oc2ccc(Br)cc2)nc1-c1cccc(F)c1
InChIInChI=1S/C20H16BrFN2O3/c1-3-26-19(25)17-12(2)23-20(27-16-9-7-14(21)8-10-16)24-18(17)13-5-4-6-15(22)11-13/h4-11H,3H2,1-2H3
InChIKeyMCCAYESEBPSQNJ-UHFFFAOYSA-N
XLogP5.32
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.26
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-bromo-4-(3-fluorophenyl)-1,3-thiazole-5-carboxylate
CID 131867352
ethyl 2-(4-chlorophenoxy)-4-(4-methoxyphenyl)-6-methylpyrimidine-5-carboxylate
CID 122369282
ethyl 4-(3-bromophenyl)-6-methyl-2-phenylsulfanylpyrimidine-5-carboxylate
CID 102429128
ethyl 2-(4-methoxyphenyl)-4-methyl-6-phenylpyrimidine-5-carboxylate
CID 102584507
ethyl 6-(3-fluorophenyl)-2-methylpyridine-3-carboxylate
CID 69039398
ethyl 8-bromo-5-chloro-6-(3-fluorophenyl)imidazo[1,2-a]pyrazine-2-carboxylate
CID 137372681
diethyl 3-(3-fluorophenyl)-5-methyl-1H-pyrrole-2,4-dicarboxylate
CID 164523379
ethyl 2-chloro-4-(4-fluorophenyl)-6-methylpyrimidine-5-carboxylate
CID 163743025
CID 154709525
CID 154709525
ethyl 2-ethyl-4-methyl-6-phenylpyrimidine-5-carboxylate
CID 139241104
ethyl 5-(4-bromophenoxy)-2-fluorobenzoate
CID 164893643
ethyl 2-bromo-3-(3-fluorophenyl)pyrrole-1-carboxylate
CID 66584724

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-bromophenoxy)-4-(3-fluorophenyl)-6-methylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-(4-bromophenoxy)-4-(3-fluorophenyl)-6-methylpyrimidine-5-carboxylate (CID 122369285) is ethyl 2-(4-bromophenoxy)-4-(3-fluorophenyl)-6-methylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-(4-bromophenoxy)-4-(3-fluorophenyl)-6-methylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-(4-bromophenoxy)-4-(3-fluorophenyl)-6-methylpyrimidine-5-carboxylate is CCOC(=O)c1c(C)nc(Oc2ccc(Br)cc2)nc1-c1cccc(F)c1.
What is the InChIKey of ethyl 2-(4-bromophenoxy)-4-(3-fluorophenyl)-6-methylpyrimidine-5-carboxylate?
The InChIKey is MCCAYESEBPSQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrFN2O3/c1-3-26-19(25)17-12(2)23-20(27-16-9-7-14(21)8-10-16)24-18(17)13-5-4-6-15(22)11-13/h4-11H,3H2,1-2H3.
What are the key properties of ethyl 2-(4-bromophenoxy)-4-(3-fluorophenyl)-6-methylpyrimidine-5-carboxylate?
ethyl 2-(4-bromophenoxy)-4-(3-fluorophenyl)-6-methylpyrimidine-5-carboxylate has a molecular weight of 431.26 g/mol, XLogP of 5.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-bromophenoxy)-4-(3-fluorophenyl)-6-methylpyrimidine-5-carboxylate is sourced from PubChem (CID 122369285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).