1-[(2E)-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methyl-6-(2-methylpropyl)pyrimidin-4-yl]ethanone

C21H25FN2O — CID 145178570

IUPAC1-[(2E)-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methyl-6-(2-methylpropyl)pyrimidin-4-yl]ethanone
SMILESC=C(/C=C1/N=C(C(C)=O)C=C(CC(C)C)N1C)c1cccc(C)c1F
InChIInChI=1S/C21H25FN2O/c1-13(2)10-17-12-19(16(5)25)23-20(24(17)6)11-15(4)18-9-7-8-14(3)21(18)22/h7-9,11-13H,4,10H2,1-3,5-6H3/b20-11-
InChIKeyHWQXMWMVXWQPCP-JAIQZWGSSA-N
MW340.44 g/mol
LogP4.89
Rot. Bonds5

About 1-[(2E)-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methyl-6-(2-methylpropyl)pyrimidin-4-yl]ethanone

1-[(2E)-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methyl-6-(2-methylpropyl)pyrimidin-4-yl]ethanone (PubChem CID 145178570) has the molecular formula C21H25FN2O and a molecular weight of 340.44 g/mol. Its IUPAC name is 1-[(2E)-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methyl-6-(2-methylpropyl)pyrimidin-4-yl]ethanone.

Molecular Properties

Compound Name1-[(2E)-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methyl-6-(2-methylpropyl)pyrimidin-4-yl]ethanone
PubChem CID145178570
Molecular FormulaC21H25FN2O
Molecular Weight340.44 g/mol
Exact Mass340.20
IUPAC Name1-[(2E)-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methyl-6-(2-methylpropyl)pyrimidin-4-yl]ethanone
SMILESC=C(/C=C1/N=C(C(C)=O)C=C(CC(C)C)N1C)c1cccc(C)c1F
InChIInChI=1S/C21H25FN2O/c1-13(2)10-17-12-19(16(5)25)23-20(24(17)6)11-15(4)18-9-7-8-14(3)21(18)22/h7-9,11-13H,4,10H2,1-3,5-6H3/b20-11-
InChIKeyHWQXMWMVXWQPCP-JAIQZWGSSA-N
XLogP4.89
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.44
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(2E)-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methyl-6-(2-methylpropyl)pyrimidin-4-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-cyclopentyl-2-[(E)-[6-(1,1-difluoroethyl)-1-methyl-4-phenylpyrimidin-2-ylidene]methyl]pent-1-en-3-one
CID 143056342
(2E)-6-cyclobutyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylic acid
CID 145178446
ethyl (2E)-6-cyclobutyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylate
CID 145178448
4-[6-(4-Fluorophenyl)-7,7a-dihydropyrrolo[3,2-b]pyridin-1-yl]butan-2-one
CID 163760126
ethyl (2E)-6-butyl-2-[(E)-2-(2-fluoro-3-methylphenyl)but-2-enylidene]-1-methylpyrimidine-4-carboxylate
CID 166805117
(2E)-6-butyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carbaldehyde
CID 166805124
(2E)-6-cyclopropyl-2-[2-(2-fluoro-3-methylphenyl)-3-methylbut-2-enylidene]-1-methylpyrimidine-4-carboxylic acid
CID 166805173
ethyl (2E)-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methyl-6-(2-methylpropyl)pyrimidine-4-carboxylate
CID 166805200
1-[(2E)-6-cyclopropyl-2-[(E)-2-(2-fluoro-4-methylphenyl)but-2-enylidene]-1-methylpyrimidin-4-yl]ethanone
CID 166805382
1-[(2E)-6-ethyl-2-[2-(2-fluorophenyl)prop-2-enylidene]-1-methylpyrimidin-4-yl]heptan-1-one
CID 166805414
ethyl (2E)-6-cyclopropyl-2-[(E)-2-(2-fluoro-3-methylphenyl)-3-methylpent-2-enylidene]-1-methylpyrimidine-4-carboxylate
CID 173977103
1-[(2E)-6-cyclopropyl-2-[(E)-2-(2-fluoro-4-methylphenyl)-3-methylpent-2-enylidene]-1-methylpyrimidin-4-yl]ethanone
CID 173977107

Frequently Asked Questions

What is the IUPAC name of 1-[(2E)-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methyl-6-(2-methylpropyl)pyrimidin-4-yl]ethanone?
The IUPAC name of 1-[(2E)-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methyl-6-(2-methylpropyl)pyrimidin-4-yl]ethanone (CID 145178570) is 1-[(2E)-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methyl-6-(2-methylpropyl)pyrimidin-4-yl]ethanone.
What is the SMILES notation for 1-[(2E)-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methyl-6-(2-methylpropyl)pyrimidin-4-yl]ethanone?
The canonical SMILES for 1-[(2E)-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methyl-6-(2-methylpropyl)pyrimidin-4-yl]ethanone is C=C(/C=C1/N=C(C(C)=O)C=C(CC(C)C)N1C)c1cccc(C)c1F.
What is the InChIKey of 1-[(2E)-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methyl-6-(2-methylpropyl)pyrimidin-4-yl]ethanone?
The InChIKey is HWQXMWMVXWQPCP-JAIQZWGSSA-N. The full InChI is InChI=1S/C21H25FN2O/c1-13(2)10-17-12-19(16(5)25)23-20(24(17)6)11-15(4)18-9-7-8-14(3)21(18)22/h7-9,11-13H,4,10H2,1-3,5-6H3/b20-11-.
What are the key properties of 1-[(2E)-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methyl-6-(2-methylpropyl)pyrimidin-4-yl]ethanone?
1-[(2E)-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methyl-6-(2-methylpropyl)pyrimidin-4-yl]ethanone has a molecular weight of 340.44 g/mol, XLogP of 4.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E)-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methyl-6-(2-methylpropyl)pyrimidin-4-yl]ethanone is sourced from PubChem (CID 145178570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).