ethyl 2-(3-bromo-5-fluorophenyl)-4-ethylpyrimidine-5-carboxylate

C15H14BrFN2O2 — CID 102972874

IUPACethyl 2-(3-bromo-5-fluorophenyl)-4-ethylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2cc(F)cc(Br)c2)nc1CC
InChIInChI=1S/C15H14BrFN2O2/c1-3-13-12(15(20)21-4-2)8-18-14(19-13)9-5-10(16)7-11(17)6-9/h5-8H,3-4H2,1-2H3
InChIKeyIKKHDBXXRMCLNU-UHFFFAOYSA-N
MW353.19 g/mol
LogP3.78
Rot. Bonds4

About ethyl 2-(3-bromo-5-fluorophenyl)-4-ethylpyrimidine-5-carboxylate

ethyl 2-(3-bromo-5-fluorophenyl)-4-ethylpyrimidine-5-carboxylate (PubChem CID 102972874) has the molecular formula C15H14BrFN2O2 and a molecular weight of 353.19 g/mol. Its IUPAC name is ethyl 2-(3-bromo-5-fluorophenyl)-4-ethylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-bromo-5-fluorophenyl)-4-ethylpyrimidine-5-carboxylate
PubChem CID102972874
Molecular FormulaC15H14BrFN2O2
Molecular Weight353.19 g/mol
Exact Mass352.02
IUPAC Nameethyl 2-(3-bromo-5-fluorophenyl)-4-ethylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2cc(F)cc(Br)c2)nc1CC
InChIInChI=1S/C15H14BrFN2O2/c1-3-13-12(15(20)21-4-2)8-18-14(19-13)9-5-10(16)7-11(17)6-9/h5-8H,3-4H2,1-2H3
InChIKeyIKKHDBXXRMCLNU-UHFFFAOYSA-N
XLogP3.78
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.19
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(3,5-dichlorophenyl)-4-ethylpyrimidine-5-carboxylate
CID 107918029
ethyl 2-(2-bromo-5-fluorophenyl)-4-ethylpyrimidine-5-carboxylate
CID 107923921
ethyl 2-(5-bromo-3-pyridinyl)-4-(chloromethyl)pyrimidine-5-carboxylate
CID 102973426
ethyl 2-(3-bromo-2-pyridinyl)-4-ethylpyrimidine-5-carboxylate
CID 102972858
ethyl 4-ethyl-2-(2H-triazol-4-yl)pyrimidine-5-carboxylate
CID 102972829
ethyl 4-amino-2-(3,4,5-trifluorophenyl)pyrimidine-5-carboxylate
CID 116646931
ethyl 4-amino-2-(4-bromo-3,5-dimethylphenyl)pyrimidine-5-carboxylate
CID 114331281
ethyl 2-(5-bromo-3-pyridinyl)-4-chloropyrimidine-5-carboxylate
CID 114213781
ethyl 2-(5-bromo-2-pyridinyl)-4-propylpyrimidine-5-carboxylate
CID 102972749
2-(3-bromo-5-fluorophenyl)-6-ethyl-5-methylpyrimidin-4-amine
CID 66426085
ethyl 4-(difluoromethyl)-2-(3-fluorophenyl)pyrimidine-5-carboxylate
CID 102973187
ethyl 2-(diethylamino)-4-ethylpyrimidine-5-carboxylate
CID 102972867

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-bromo-5-fluorophenyl)-4-ethylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-(3-bromo-5-fluorophenyl)-4-ethylpyrimidine-5-carboxylate (CID 102972874) is ethyl 2-(3-bromo-5-fluorophenyl)-4-ethylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-(3-bromo-5-fluorophenyl)-4-ethylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-(3-bromo-5-fluorophenyl)-4-ethylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(-c2cc(F)cc(Br)c2)nc1CC.
What is the InChIKey of ethyl 2-(3-bromo-5-fluorophenyl)-4-ethylpyrimidine-5-carboxylate?
The InChIKey is IKKHDBXXRMCLNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrFN2O2/c1-3-13-12(15(20)21-4-2)8-18-14(19-13)9-5-10(16)7-11(17)6-9/h5-8H,3-4H2,1-2H3.
What are the key properties of ethyl 2-(3-bromo-5-fluorophenyl)-4-ethylpyrimidine-5-carboxylate?
ethyl 2-(3-bromo-5-fluorophenyl)-4-ethylpyrimidine-5-carboxylate has a molecular weight of 353.19 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-bromo-5-fluorophenyl)-4-ethylpyrimidine-5-carboxylate is sourced from PubChem (CID 102972874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).