ethane;2-ethyl-5-fluoro-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]furo[2,3-d]pyrimidin-4-one

C17H21FN2O2 — CID 145057494

IUPACethane;2-ethyl-5-fluoro-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]furo[2,3-d]pyrimidin-4-one
SMILESC=C/C=C(\C=C/C)n1c(CC)nc2occ(F)c2c1=O.CC
InChIInChI=1S/C15H15FN2O2.C2H6/c1-4-7-10(8-5-2)18-12(6-3)17-14-13(15(18)19)11(16)9-20-14;1-2/h4-5,7-9H,1,6H2,2-3H3;1-2H3/b8-5-,10-7+;
InChIKeyVKEBWLIGLXEUQI-ABCYDXHISA-N
MW304.37 g/mol
LogP4.32
Rot. Bonds4

About ethane;2-ethyl-5-fluoro-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]furo[2,3-d]pyrimidin-4-one

ethane;2-ethyl-5-fluoro-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]furo[2,3-d]pyrimidin-4-one (PubChem CID 145057494) has the molecular formula C17H21FN2O2 and a molecular weight of 304.37 g/mol. Its IUPAC name is ethane;2-ethyl-5-fluoro-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]furo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Nameethane;2-ethyl-5-fluoro-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]furo[2,3-d]pyrimidin-4-one
PubChem CID145057494
Molecular FormulaC17H21FN2O2
Molecular Weight304.37 g/mol
Exact Mass304.16
IUPAC Nameethane;2-ethyl-5-fluoro-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]furo[2,3-d]pyrimidin-4-one
SMILESC=C/C=C(\C=C/C)n1c(CC)nc2occ(F)c2c1=O.CC
InChIInChI=1S/C15H15FN2O2.C2H6/c1-4-7-10(8-5-2)18-12(6-3)17-14-13(15(18)19)11(16)9-20-14;1-2/h4-5,7-9H,1,6H2,2-3H3;1-2H3/b8-5-,10-7+;
InChIKeyVKEBWLIGLXEUQI-ABCYDXHISA-N
XLogP4.32
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;2-ethyl-5-fluoro-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]furo[2,3-d]pyrimidin-4-one?
The IUPAC name of ethane;2-ethyl-5-fluoro-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]furo[2,3-d]pyrimidin-4-one (CID 145057494) is ethane;2-ethyl-5-fluoro-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]furo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for ethane;2-ethyl-5-fluoro-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]furo[2,3-d]pyrimidin-4-one?
The canonical SMILES for ethane;2-ethyl-5-fluoro-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]furo[2,3-d]pyrimidin-4-one is C=C/C=C(\C=C/C)n1c(CC)nc2occ(F)c2c1=O.CC.
What is the InChIKey of ethane;2-ethyl-5-fluoro-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]furo[2,3-d]pyrimidin-4-one?
The InChIKey is VKEBWLIGLXEUQI-ABCYDXHISA-N. The full InChI is InChI=1S/C15H15FN2O2.C2H6/c1-4-7-10(8-5-2)18-12(6-3)17-14-13(15(18)19)11(16)9-20-14;1-2/h4-5,7-9H,1,6H2,2-3H3;1-2H3/b8-5-,10-7+;.
What are the key properties of ethane;2-ethyl-5-fluoro-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]furo[2,3-d]pyrimidin-4-one?
ethane;2-ethyl-5-fluoro-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]furo[2,3-d]pyrimidin-4-one has a molecular weight of 304.37 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-ethyl-5-fluoro-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]furo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 145057494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).