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

C16H14BrFN2O2 — CID 145178434

IUPACmethyl (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
InChIInChI=1S/C16H14BrFN2O2/c1-10(12-5-4-11(17)9-13(12)18)8-15-19-14(16(21)22-3)6-7-20(15)2/h4-9H,1H2,2-3H3/b15-8-
InChIKeyQQPDNQHGYNAAHC-NVNXTCNLSA-N
MW365.20 g/mol
LogP3.52
Rot. Bonds3

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

methyl (2E)-2-[2-(4-bromo-2-fluorophenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylate (PubChem CID 145178434) has the molecular formula C16H14BrFN2O2 and a molecular weight of 365.20 g/mol. Its IUPAC name is methyl (2E)-2-[2-(4-bromo-2-fluorophenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl (2E)-2-[2-(4-bromo-2-fluorophenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylate
PubChem CID145178434
Molecular FormulaC16H14BrFN2O2
Molecular Weight365.20 g/mol
Exact Mass364.02
IUPAC Namemethyl (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
InChIInChI=1S/C16H14BrFN2O2/c1-10(12-5-4-11(17)9-13(12)18)8-15-19-14(16(21)22-3)6-7-20(15)2/h4-9H,1H2,2-3H3/b15-8-
InChIKeyQQPDNQHGYNAAHC-NVNXTCNLSA-N
XLogP3.52
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.20
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[2-(4-bromo-2-fluorophenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylate?
The IUPAC name of methyl (2E)-2-[2-(4-bromo-2-fluorophenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylate (CID 145178434) is methyl (2E)-2-[2-(4-bromo-2-fluorophenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylate.
What is the SMILES notation for methyl (2E)-2-[2-(4-bromo-2-fluorophenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylate?
The canonical SMILES for 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.
What is the InChIKey of methyl (2E)-2-[2-(4-bromo-2-fluorophenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylate?
The InChIKey is QQPDNQHGYNAAHC-NVNXTCNLSA-N. The full InChI is InChI=1S/C16H14BrFN2O2/c1-10(12-5-4-11(17)9-13(12)18)8-15-19-14(16(21)22-3)6-7-20(15)2/h4-9H,1H2,2-3H3/b15-8-.
What are the key properties of methyl (2E)-2-[2-(4-bromo-2-fluorophenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylate?
methyl (2E)-2-[2-(4-bromo-2-fluorophenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylate has a molecular weight of 365.20 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[2-(4-bromo-2-fluorophenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylate is sourced from PubChem (CID 145178434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).