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

C22H25FN2O2 — CID 145178448

IUPACethyl (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
InChIInChI=1S/C22H25FN2O2/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/h6,8,11-13,16H,3,5,7,9-10H2,1-2,4H3/b20-12-
InChIKeyHSKUTCDQYCABBW-NDENLUEZSA-N
MW368.45 g/mol
LogP4.62
Rot. Bonds5

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

ethyl (2E)-6-cyclobutyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylate (PubChem CID 145178448) has the molecular formula C22H25FN2O2 and a molecular weight of 368.45 g/mol. Its IUPAC name is ethyl (2E)-6-cyclobutyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl (2E)-6-cyclobutyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylate
PubChem CID145178448
Molecular FormulaC22H25FN2O2
Molecular Weight368.45 g/mol
Exact Mass368.19
IUPAC Nameethyl (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
InChIInChI=1S/C22H25FN2O2/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/h6,8,11-13,16H,3,5,7,9-10H2,1-2,4H3/b20-12-
InChIKeyHSKUTCDQYCABBW-NDENLUEZSA-N
XLogP4.62
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.45
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-6-cyclobutyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylate?
The IUPAC name of ethyl (2E)-6-cyclobutyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylate (CID 145178448) is ethyl (2E)-6-cyclobutyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylate.
What is the SMILES notation for ethyl (2E)-6-cyclobutyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylate?
The canonical SMILES for 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.
What is the InChIKey of ethyl (2E)-6-cyclobutyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylate?
The InChIKey is HSKUTCDQYCABBW-NDENLUEZSA-N. The full InChI is InChI=1S/C22H25FN2O2/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/h6,8,11-13,16H,3,5,7,9-10H2,1-2,4H3/b20-12-.
What are the key properties of ethyl (2E)-6-cyclobutyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylate?
ethyl (2E)-6-cyclobutyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylate has a molecular weight of 368.45 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-6-cyclobutyl-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methylpyrimidine-4-carboxylate is sourced from PubChem (CID 145178448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).