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

C23H31FN2O — CID 145178569

IUPACethane;1-[(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.CC
InChIInChI=1S/C21H25FN2O.C2H6/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;1-2/h7-9,11-13H,4,10H2,1-3,5-6H3;1-2H3/b20-11-;
InChIKeyXKBGETCCKIZCHI-FZLYBSHOSA-N
MW370.51 g/mol
LogP5.92
Rot. Bonds5

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

ethane;1-[(2E)-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methyl-6-(2-methylpropyl)pyrimidin-4-yl]ethanone (PubChem CID 145178569) has the molecular formula C23H31FN2O and a molecular weight of 370.51 g/mol. Its IUPAC name is ethane;1-[(2E)-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methyl-6-(2-methylpropyl)pyrimidin-4-yl]ethanone.

Molecular Properties

Compound Nameethane;1-[(2E)-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methyl-6-(2-methylpropyl)pyrimidin-4-yl]ethanone
PubChem CID145178569
Molecular FormulaC23H31FN2O
Molecular Weight370.51 g/mol
Exact Mass370.24
IUPAC Nameethane;1-[(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.CC
InChIInChI=1S/C21H25FN2O.C2H6/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;1-2/h7-9,11-13H,4,10H2,1-3,5-6H3;1-2H3/b20-11-;
InChIKeyXKBGETCCKIZCHI-FZLYBSHOSA-N
XLogP5.92
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.51
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;1-[(2E)-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methyl-6-(2-methylpropyl)pyrimidin-4-yl]ethanone?
The IUPAC name of ethane;1-[(2E)-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methyl-6-(2-methylpropyl)pyrimidin-4-yl]ethanone (CID 145178569) is ethane;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 ethane;1-[(2E)-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methyl-6-(2-methylpropyl)pyrimidin-4-yl]ethanone?
The canonical SMILES for ethane;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.CC.
What is the InChIKey of ethane;1-[(2E)-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methyl-6-(2-methylpropyl)pyrimidin-4-yl]ethanone?
The InChIKey is XKBGETCCKIZCHI-FZLYBSHOSA-N. The full InChI is InChI=1S/C21H25FN2O.C2H6/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;1-2/h7-9,11-13H,4,10H2,1-3,5-6H3;1-2H3/b20-11-;.
What are the key properties of ethane;1-[(2E)-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methyl-6-(2-methylpropyl)pyrimidin-4-yl]ethanone?
ethane;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 370.51 g/mol, XLogP of 5.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;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 145178569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).