ethane;methyl (2E)-2-[2-(4-bromo-2-fluorophenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylate

C18H20BrFN2O2 — CID 145178433

IUPACethane;methyl (2E)-2-[2-(4-bromo-2-fluorophenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylate
SMILESC=C(/C=C1/N=C(C(=O)OC)C=CN1C)c1ccc(Br)cc1F.CC
InChIInChI=1S/C16H14BrFN2O2.C2H6/c1-10(12-5-4-11(17)9-13(12)18)8-15-19-14(16(21)22-3)6-7-20(15)2;1-2/h4-9H,1H2,2-3H3;1-2H3/b15-8-;
InChIKeyDYAJNCDXFLNEPN-ZTXYIFKNSA-N
MW395.27 g/mol
LogP4.54
Rot. Bonds3

About ethane;methyl (2E)-2-[2-(4-bromo-2-fluorophenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylate

ethane;methyl (2E)-2-[2-(4-bromo-2-fluorophenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylate (PubChem CID 145178433) has the molecular formula C18H20BrFN2O2 and a molecular weight of 395.27 g/mol. Its IUPAC name is ethane;methyl (2E)-2-[2-(4-bromo-2-fluorophenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethane;methyl (2E)-2-[2-(4-bromo-2-fluorophenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylate
PubChem CID145178433
Molecular FormulaC18H20BrFN2O2
Molecular Weight395.27 g/mol
Exact Mass394.07
IUPAC Nameethane;methyl (2E)-2-[2-(4-bromo-2-fluorophenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylate
SMILESC=C(/C=C1/N=C(C(=O)OC)C=CN1C)c1ccc(Br)cc1F.CC
InChIInChI=1S/C16H14BrFN2O2.C2H6/c1-10(12-5-4-11(17)9-13(12)18)8-15-19-14(16(21)22-3)6-7-20(15)2;1-2/h4-9H,1H2,2-3H3;1-2H3/b15-8-;
InChIKeyDYAJNCDXFLNEPN-ZTXYIFKNSA-N
XLogP4.54
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.27
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethane;methyl (2E)-2-[2-(4-bromo-2-fluorophenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylate?
The IUPAC name of ethane;methyl (2E)-2-[2-(4-bromo-2-fluorophenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylate (CID 145178433) is ethane;methyl (2E)-2-[2-(4-bromo-2-fluorophenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylate.
What is the SMILES notation for ethane;methyl (2E)-2-[2-(4-bromo-2-fluorophenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylate?
The canonical SMILES for ethane;methyl (2E)-2-[2-(4-bromo-2-fluorophenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylate is C=C(/C=C1/N=C(C(=O)OC)C=CN1C)c1ccc(Br)cc1F.CC.
What is the InChIKey of ethane;methyl (2E)-2-[2-(4-bromo-2-fluorophenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylate?
The InChIKey is DYAJNCDXFLNEPN-ZTXYIFKNSA-N. The full InChI is InChI=1S/C16H14BrFN2O2.C2H6/c1-10(12-5-4-11(17)9-13(12)18)8-15-19-14(16(21)22-3)6-7-20(15)2;1-2/h4-9H,1H2,2-3H3;1-2H3/b15-8-;.
What are the key properties of ethane;methyl (2E)-2-[2-(4-bromo-2-fluorophenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylate?
ethane;methyl (2E)-2-[2-(4-bromo-2-fluorophenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylate has a molecular weight of 395.27 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl (2E)-2-[2-(4-bromo-2-fluorophenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylate is sourced from PubChem (CID 145178433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).