4-(1-ethoxyethenylamino)-5-fluoro-1-methylpyrimidin-2-one;ethyl methyl carbonate;2-methyl-1-propoxybutane

C21H38FN3O6 — CID 142441009

IUPAC4-(1-ethoxyethenylamino)-5-fluoro-1-methylpyrimidin-2-one;ethyl methyl carbonate;2-methyl-1-propoxybutane
SMILESC=C(Nc1nc(=O)n(C)cc1F)OCC.CCCOCC(C)CC.CCOC(=O)OC
InChIInChI=1S/C9H12FN3O2.C8H18O.C4H8O3/c1-4-15-6(2)11-8-7(10)5-13(3)9(14)12-8;1-4-6-9-7-8(3)5-2;1-3-7-4(5)6-2/h5H,2,4H2,1,3H3,(H,11,12,14);8H,4-7H2,1-3H3;3H2,1-2H3
InChIKeyMJUBFHUPSAESHW-UHFFFAOYSA-N
MW447.55 g/mol
LogP4.09
Rot. Bonds10

About 4-(1-ethoxyethenylamino)-5-fluoro-1-methylpyrimidin-2-one;ethyl methyl carbonate;2-methyl-1-propoxybutane

4-(1-ethoxyethenylamino)-5-fluoro-1-methylpyrimidin-2-one;ethyl methyl carbonate;2-methyl-1-propoxybutane (PubChem CID 142441009) has the molecular formula C21H38FN3O6 and a molecular weight of 447.55 g/mol. Its IUPAC name is 4-(1-ethoxyethenylamino)-5-fluoro-1-methylpyrimidin-2-one;ethyl methyl carbonate;2-methyl-1-propoxybutane.

Molecular Properties

Compound Name4-(1-ethoxyethenylamino)-5-fluoro-1-methylpyrimidin-2-one;ethyl methyl carbonate;2-methyl-1-propoxybutane
PubChem CID142441009
Molecular FormulaC21H38FN3O6
Molecular Weight447.55 g/mol
Exact Mass447.27
IUPAC Name4-(1-ethoxyethenylamino)-5-fluoro-1-methylpyrimidin-2-one;ethyl methyl carbonate;2-methyl-1-propoxybutane
SMILESC=C(Nc1nc(=O)n(C)cc1F)OCC.CCCOCC(C)CC.CCOC(=O)OC
InChIInChI=1S/C9H12FN3O2.C8H18O.C4H8O3/c1-4-15-6(2)11-8-7(10)5-13(3)9(14)12-8;1-4-6-9-7-8(3)5-2;1-3-7-4(5)6-2/h5H,2,4H2,1,3H3,(H,11,12,14);8H,4-7H2,1-3H3;3H2,1-2H3
InChIKeyMJUBFHUPSAESHW-UHFFFAOYSA-N
XLogP4.09
TPSA100.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.55
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-ethoxyethenylamino)-5-fluoro-1-methylpyrimidin-2-one;ethyl methyl carbonate;2-methyl-1-propoxybutane?
The IUPAC name of 4-(1-ethoxyethenylamino)-5-fluoro-1-methylpyrimidin-2-one;ethyl methyl carbonate;2-methyl-1-propoxybutane (CID 142441009) is 4-(1-ethoxyethenylamino)-5-fluoro-1-methylpyrimidin-2-one;ethyl methyl carbonate;2-methyl-1-propoxybutane.
What is the SMILES notation for 4-(1-ethoxyethenylamino)-5-fluoro-1-methylpyrimidin-2-one;ethyl methyl carbonate;2-methyl-1-propoxybutane?
The canonical SMILES for 4-(1-ethoxyethenylamino)-5-fluoro-1-methylpyrimidin-2-one;ethyl methyl carbonate;2-methyl-1-propoxybutane is C=C(Nc1nc(=O)n(C)cc1F)OCC.CCCOCC(C)CC.CCOC(=O)OC.
What is the InChIKey of 4-(1-ethoxyethenylamino)-5-fluoro-1-methylpyrimidin-2-one;ethyl methyl carbonate;2-methyl-1-propoxybutane?
The InChIKey is MJUBFHUPSAESHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FN3O2.C8H18O.C4H8O3/c1-4-15-6(2)11-8-7(10)5-13(3)9(14)12-8;1-4-6-9-7-8(3)5-2;1-3-7-4(5)6-2/h5H,2,4H2,1,3H3,(H,11,12,14);8H,4-7H2,1-3H3;3H2,1-2H3.
What are the key properties of 4-(1-ethoxyethenylamino)-5-fluoro-1-methylpyrimidin-2-one;ethyl methyl carbonate;2-methyl-1-propoxybutane?
4-(1-ethoxyethenylamino)-5-fluoro-1-methylpyrimidin-2-one;ethyl methyl carbonate;2-methyl-1-propoxybutane has a molecular weight of 447.55 g/mol, XLogP of 4.09, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-ethoxyethenylamino)-5-fluoro-1-methylpyrimidin-2-one;ethyl methyl carbonate;2-methyl-1-propoxybutane is sourced from PubChem (CID 142441009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).