ethane;ethyl (2E)-6-cyclobutyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylate

C24H31FN2O2 — CID 145178447

IUPACethane;ethyl (2E)-6-cyclobutyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylate
SMILESC=C(/C=C1/N=C(C(=O)OCC)C=C(C2CCC2)N1C)c1cccc(C)c1F.CC
InChIInChI=1S/C22H25FN2O2.C2H6/c1-5-27-22(26)18-13-19(16-9-7-10-16)25(4)20(24-18)12-15(3)17-11-6-8-14(2)21(17)23;1-2/h6,8,11-13,16H,3,5,7,9-10H2,1-2,4H3;1-2H3/b20-12-;
InChIKeyHQQAMIZNEMHTOD-GRWWMUSUSA-N
MW398.52 g/mol
LogP5.65
Rot. Bonds5

About ethane;ethyl (2E)-6-cyclobutyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylate

ethane;ethyl (2E)-6-cyclobutyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylate (PubChem CID 145178447) has the molecular formula C24H31FN2O2 and a molecular weight of 398.52 g/mol. Its IUPAC name is ethane;ethyl (2E)-6-cyclobutyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethane;ethyl (2E)-6-cyclobutyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylate
PubChem CID145178447
Molecular FormulaC24H31FN2O2
Molecular Weight398.52 g/mol
Exact Mass398.24
IUPAC Nameethane;ethyl (2E)-6-cyclobutyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylate
SMILESC=C(/C=C1/N=C(C(=O)OCC)C=C(C2CCC2)N1C)c1cccc(C)c1F.CC
InChIInChI=1S/C22H25FN2O2.C2H6/c1-5-27-22(26)18-13-19(16-9-7-10-16)25(4)20(24-18)12-15(3)17-11-6-8-14(2)21(17)23;1-2/h6,8,11-13,16H,3,5,7,9-10H2,1-2,4H3;1-2H3/b20-12-;
InChIKeyHQQAMIZNEMHTOD-GRWWMUSUSA-N
XLogP5.65
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.52
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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
methyl 6-cyclopropyl-1-[(Z)-1-fluoro-2-(2-fluoro-4-methylphenyl)prop-1-enyl]-2-methylidenepyrimidine-4-carboxylate
CID 153354415
Ethyl 8-(3-bromo-2-fluorophenyl)-4-cyclobutylpyrido[1,2-a]pyrimidine-2-carboxylate
CID 163989693
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
methyl 6-cyclopropyl-1-[(Z)-2-(2,4-difluorophenyl)-1-fluoroprop-1-enyl]-2-methylidenepyrimidine-4-carboxylate
CID 170111163
ethyl (2E)-6-cyclopropyl-2-[(E)-2-(2-fluoro-3-methylphenyl)-3-methylpent-2-enylidene]-1-methylpyrimidine-4-carboxylate
CID 173977103
(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

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl (2E)-6-cyclobutyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylate?
The IUPAC name of ethane;ethyl (2E)-6-cyclobutyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylate (CID 145178447) is ethane;ethyl (2E)-6-cyclobutyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylate.
What is the SMILES notation for ethane;ethyl (2E)-6-cyclobutyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylate?
The canonical SMILES for ethane;ethyl (2E)-6-cyclobutyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylate is C=C(/C=C1/N=C(C(=O)OCC)C=C(C2CCC2)N1C)c1cccc(C)c1F.CC.
What is the InChIKey of ethane;ethyl (2E)-6-cyclobutyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylate?
The InChIKey is HQQAMIZNEMHTOD-GRWWMUSUSA-N. The full InChI is InChI=1S/C22H25FN2O2.C2H6/c1-5-27-22(26)18-13-19(16-9-7-10-16)25(4)20(24-18)12-15(3)17-11-6-8-14(2)21(17)23;1-2/h6,8,11-13,16H,3,5,7,9-10H2,1-2,4H3;1-2H3/b20-12-;.
What are the key properties of ethane;ethyl (2E)-6-cyclobutyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylate?
ethane;ethyl (2E)-6-cyclobutyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylate has a molecular weight of 398.52 g/mol, XLogP of 5.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl (2E)-6-cyclobutyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylate is sourced from PubChem (CID 145178447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).