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

C20H23FN2O — CID 166805124

IUPAC(2E)-6-butyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carbaldehyde
SMILESC=C(/C=C1/N=C(C=O)C=C(CCCC)N1C)c1cccc(C)c1F
InChIInChI=1S/C20H23FN2O/c1-5-6-9-17-12-16(13-24)22-19(23(17)4)11-15(3)18-10-7-8-14(2)20(18)21/h7-8,10-13H,3,5-6,9H2,1-2,4H3/b19-11-
InChIKeyXMCBJKOPDJGYTM-ODLFYWEKSA-N
MW326.42 g/mol
LogP4.65
Rot. Bonds6

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

(2E)-6-butyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carbaldehyde (PubChem CID 166805124) has the molecular formula C20H23FN2O and a molecular weight of 326.42 g/mol. Its IUPAC name is (2E)-6-butyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carbaldehyde.

Molecular Properties

Compound Name(2E)-6-butyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carbaldehyde
PubChem CID166805124
Molecular FormulaC20H23FN2O
Molecular Weight326.42 g/mol
Exact Mass326.18
IUPAC Name(2E)-6-butyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carbaldehyde
SMILESC=C(/C=C1/N=C(C=O)C=C(CCCC)N1C)c1cccc(C)c1F
InChIInChI=1S/C20H23FN2O/c1-5-6-9-17-12-16(13-24)22-19(23(17)4)11-15(3)18-10-7-8-14(2)20(18)21/h7-8,10-13H,3,5-6,9H2,1-2,4H3/b19-11-
InChIKeyXMCBJKOPDJGYTM-ODLFYWEKSA-N
XLogP4.65
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(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
ethyl (2E)-6-butyl-2-[(E)-2-(2-fluoro-3-methylphenyl)but-2-enylidene]-1-methylpyrimidine-4-carboxylate
CID 166805117
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
6-(4-ethylphenyl)-2-(3-fluoro-5-methylphenyl)-1-methyl-2H-pyrimidine-4-carbaldehyde
CID 166864199
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
(2E)-6-butyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylic acid
CID 145178385
1-[(2E)-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methyl-6-(2-methylpropyl)pyrimidin-4-yl]ethanone
CID 145178570
ethyl (2E)-6-cyclopropyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylate
CID 145178617
(2E)-6-butyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylic acid;ethane
CID 145178384

Frequently Asked Questions

What is the IUPAC name of (2E)-6-butyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carbaldehyde?
The IUPAC name of (2E)-6-butyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carbaldehyde (CID 166805124) is (2E)-6-butyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carbaldehyde.
What is the SMILES notation for (2E)-6-butyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carbaldehyde?
The canonical SMILES for (2E)-6-butyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carbaldehyde is C=C(/C=C1/N=C(C=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-carbaldehyde?
The InChIKey is XMCBJKOPDJGYTM-ODLFYWEKSA-N. The full InChI is InChI=1S/C20H23FN2O/c1-5-6-9-17-12-16(13-24)22-19(23(17)4)11-15(3)18-10-7-8-14(2)20(18)21/h7-8,10-13H,3,5-6,9H2,1-2,4H3/b19-11-.
What are the key properties of (2E)-6-butyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carbaldehyde?
(2E)-6-butyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carbaldehyde has a molecular weight of 326.42 g/mol, XLogP of 4.65, 6 rotatable bonds, 0 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-carbaldehyde is sourced from PubChem (CID 166805124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).