ethyl (2E)-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methyl-6-(2-methylpropyl)pyrimidine-4-carboxylate

C22H27FN2O2 — CID 166805200

IUPACethyl (2E)-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methyl-6-(2-methylpropyl)pyrimidine-4-carboxylate
SMILESC=C(/C=C1/N=C(C(=O)OCC)C=C(CC(C)C)N1C)c1cccc(C)c1F
InChIInChI=1S/C22H27FN2O2/c1-7-27-22(26)19-13-17(11-14(2)3)25(6)20(24-19)12-16(5)18-10-8-9-15(4)21(18)23/h8-10,12-14H,5,7,11H2,1-4,6H3/b20-12-
InChIKeyKNOUMCMZLIAECP-NDENLUEZSA-N
MW370.47 g/mol
LogP4.87
Rot. Bonds6

About ethyl (2E)-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methyl-6-(2-methylpropyl)pyrimidine-4-carboxylate

ethyl (2E)-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methyl-6-(2-methylpropyl)pyrimidine-4-carboxylate (PubChem CID 166805200) has the molecular formula C22H27FN2O2 and a molecular weight of 370.47 g/mol. Its IUPAC name is ethyl (2E)-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methyl-6-(2-methylpropyl)pyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl (2E)-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methyl-6-(2-methylpropyl)pyrimidine-4-carboxylate
PubChem CID166805200
Molecular FormulaC22H27FN2O2
Molecular Weight370.47 g/mol
Exact Mass370.21
IUPAC Nameethyl (2E)-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methyl-6-(2-methylpropyl)pyrimidine-4-carboxylate
SMILESC=C(/C=C1/N=C(C(=O)OCC)C=C(CC(C)C)N1C)c1cccc(C)c1F
InChIInChI=1S/C22H27FN2O2/c1-7-27-22(26)19-13-17(11-14(2)3)25(6)20(24-19)12-16(5)18-10-8-9-15(4)21(18)23/h8-10,12-14H,5,7,11H2,1-4,6H3/b20-12-
InChIKeyKNOUMCMZLIAECP-NDENLUEZSA-N
XLogP4.87
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 54.87
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 (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
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
ethyl (2E)-6-cyclopropyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylate
CID 145178617
(2E)-6-cyclopropyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylic acid
CID 145178780

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methyl-6-(2-methylpropyl)pyrimidine-4-carboxylate?
The IUPAC name of ethyl (2E)-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methyl-6-(2-methylpropyl)pyrimidine-4-carboxylate (CID 166805200) is ethyl (2E)-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methyl-6-(2-methylpropyl)pyrimidine-4-carboxylate.
What is the SMILES notation for ethyl (2E)-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methyl-6-(2-methylpropyl)pyrimidine-4-carboxylate?
The canonical SMILES for ethyl (2E)-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methyl-6-(2-methylpropyl)pyrimidine-4-carboxylate is C=C(/C=C1/N=C(C(=O)OCC)C=C(CC(C)C)N1C)c1cccc(C)c1F.
What is the InChIKey of ethyl (2E)-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methyl-6-(2-methylpropyl)pyrimidine-4-carboxylate?
The InChIKey is KNOUMCMZLIAECP-NDENLUEZSA-N. The full InChI is InChI=1S/C22H27FN2O2/c1-7-27-22(26)19-13-17(11-14(2)3)25(6)20(24-19)12-16(5)18-10-8-9-15(4)21(18)23/h8-10,12-14H,5,7,11H2,1-4,6H3/b20-12-.
What are the key properties of ethyl (2E)-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methyl-6-(2-methylpropyl)pyrimidine-4-carboxylate?
ethyl (2E)-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methyl-6-(2-methylpropyl)pyrimidine-4-carboxylate has a molecular weight of 370.47 g/mol, XLogP of 4.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methyl-6-(2-methylpropyl)pyrimidine-4-carboxylate is sourced from PubChem (CID 166805200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).