(2E)-2-[2-(4-bromo-2-fluorophenyl)prop-2-enylidene]-6-cyclobutyl-1-methylpyrimidine-4-carboxylic acid

C19H18BrFN2O2 — CID 166805193

IUPAC(2E)-2-[2-(4-bromo-2-fluorophenyl)prop-2-enylidene]-6-cyclobutyl-1-methylpyrimidine-4-carboxylic acid
SMILESC=C(/C=C1/N=C(C(=O)O)C=C(C2CCC2)N1C)c1ccc(Br)cc1F
InChIInChI=1S/C19H18BrFN2O2/c1-11(14-7-6-13(20)9-15(14)21)8-18-22-16(19(24)25)10-17(23(18)2)12-4-3-5-12/h6-10,12H,1,3-5H2,2H3,(H,24,25)/b18-8-
InChIKeyHRGCRMJKYDOJBZ-LSCVHKIXSA-N
MW405.27 g/mol
LogP4.60
Rot. Bonds4

About (2E)-2-[2-(4-bromo-2-fluorophenyl)prop-2-enylidene]-6-cyclobutyl-1-methylpyrimidine-4-carboxylic acid

(2E)-2-[2-(4-bromo-2-fluorophenyl)prop-2-enylidene]-6-cyclobutyl-1-methylpyrimidine-4-carboxylic acid (PubChem CID 166805193) has the molecular formula C19H18BrFN2O2 and a molecular weight of 405.27 g/mol. Its IUPAC name is (2E)-2-[2-(4-bromo-2-fluorophenyl)prop-2-enylidene]-6-cyclobutyl-1-methylpyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name(2E)-2-[2-(4-bromo-2-fluorophenyl)prop-2-enylidene]-6-cyclobutyl-1-methylpyrimidine-4-carboxylic acid
PubChem CID166805193
Molecular FormulaC19H18BrFN2O2
Molecular Weight405.27 g/mol
Exact Mass404.05
IUPAC Name(2E)-2-[2-(4-bromo-2-fluorophenyl)prop-2-enylidene]-6-cyclobutyl-1-methylpyrimidine-4-carboxylic acid
SMILESC=C(/C=C1/N=C(C(=O)O)C=C(C2CCC2)N1C)c1ccc(Br)cc1F
InChIInChI=1S/C19H18BrFN2O2/c1-11(14-7-6-13(20)9-15(14)21)8-18-22-16(19(24)25)10-17(23(18)2)12-4-3-5-12/h6-10,12H,1,3-5H2,2H3,(H,24,25)/b18-8-
InChIKeyHRGCRMJKYDOJBZ-LSCVHKIXSA-N
XLogP4.60
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.27
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[2-(4-bromo-2-fluorophenyl)prop-2-enylidene]-6-cyclobutyl-1-methylpyrimidine-4-carboxylic acid?
The IUPAC name of (2E)-2-[2-(4-bromo-2-fluorophenyl)prop-2-enylidene]-6-cyclobutyl-1-methylpyrimidine-4-carboxylic acid (CID 166805193) is (2E)-2-[2-(4-bromo-2-fluorophenyl)prop-2-enylidene]-6-cyclobutyl-1-methylpyrimidine-4-carboxylic acid.
What is the SMILES notation for (2E)-2-[2-(4-bromo-2-fluorophenyl)prop-2-enylidene]-6-cyclobutyl-1-methylpyrimidine-4-carboxylic acid?
The canonical SMILES for (2E)-2-[2-(4-bromo-2-fluorophenyl)prop-2-enylidene]-6-cyclobutyl-1-methylpyrimidine-4-carboxylic acid is C=C(/C=C1/N=C(C(=O)O)C=C(C2CCC2)N1C)c1ccc(Br)cc1F.
What is the InChIKey of (2E)-2-[2-(4-bromo-2-fluorophenyl)prop-2-enylidene]-6-cyclobutyl-1-methylpyrimidine-4-carboxylic acid?
The InChIKey is HRGCRMJKYDOJBZ-LSCVHKIXSA-N. The full InChI is InChI=1S/C19H18BrFN2O2/c1-11(14-7-6-13(20)9-15(14)21)8-18-22-16(19(24)25)10-17(23(18)2)12-4-3-5-12/h6-10,12H,1,3-5H2,2H3,(H,24,25)/b18-8-.
What are the key properties of (2E)-2-[2-(4-bromo-2-fluorophenyl)prop-2-enylidene]-6-cyclobutyl-1-methylpyrimidine-4-carboxylic acid?
(2E)-2-[2-(4-bromo-2-fluorophenyl)prop-2-enylidene]-6-cyclobutyl-1-methylpyrimidine-4-carboxylic acid has a molecular weight of 405.27 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[2-(4-bromo-2-fluorophenyl)prop-2-enylidene]-6-cyclobutyl-1-methylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 166805193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).