(2E)-6-butyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylic acid

C20H23FN2O2 — CID 145178385

IUPAC(2E)-6-butyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylic acid
SMILESC=C(/C=C1/N=C(C(=O)O)C=C(CCCC)N1C)c1cccc(C)c1F
InChIInChI=1S/C20H23FN2O2/c1-5-6-9-15-12-17(20(24)25)22-18(23(15)4)11-14(3)16-10-7-8-13(2)19(16)21/h7-8,10-12H,3,5-6,9H2,1-2,4H3,(H,24,25)/b18-11-
InChIKeyDBPZMGBNWKUMMF-WQRHYEAKSA-N
MW342.41 g/mol
LogP4.53
Rot. Bonds6

About (2E)-6-butyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylic acid

(2E)-6-butyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylic acid (PubChem CID 145178385) has the molecular formula C20H23FN2O2 and a molecular weight of 342.41 g/mol. Its IUPAC name is (2E)-6-butyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name(2E)-6-butyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylic acid
PubChem CID145178385
Molecular FormulaC20H23FN2O2
Molecular Weight342.41 g/mol
Exact Mass342.17
IUPAC Name(2E)-6-butyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylic acid
SMILESC=C(/C=C1/N=C(C(=O)O)C=C(CCCC)N1C)c1cccc(C)c1F
InChIInChI=1S/C20H23FN2O2/c1-5-6-9-15-12-17(20(24)25)22-18(23(15)4)11-14(3)16-10-7-8-13(2)19(16)21/h7-8,10-12H,3,5-6,9H2,1-2,4H3,(H,24,25)/b18-11-
InChIKeyDBPZMGBNWKUMMF-WQRHYEAKSA-N
XLogP4.53
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.41
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2E)-6-butyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylic acid?
The IUPAC name of (2E)-6-butyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylic acid (CID 145178385) is (2E)-6-butyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylic acid.
What is the SMILES notation for (2E)-6-butyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylic acid?
The canonical SMILES for (2E)-6-butyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylic acid is C=C(/C=C1/N=C(C(=O)O)C=C(CCCC)N1C)c1cccc(C)c1F.
What is the InChIKey of (2E)-6-butyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylic acid?
The InChIKey is DBPZMGBNWKUMMF-WQRHYEAKSA-N. The full InChI is InChI=1S/C20H23FN2O2/c1-5-6-9-15-12-17(20(24)25)22-18(23(15)4)11-14(3)16-10-7-8-13(2)19(16)21/h7-8,10-12H,3,5-6,9H2,1-2,4H3,(H,24,25)/b18-11-.
What are the key properties of (2E)-6-butyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylic acid?
(2E)-6-butyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylic acid has a molecular weight of 342.41 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-6-butyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 145178385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).