hexyl N-(5-fluoro-1-methyl-2-oxopyrimidin-4-yl)carbamate;methyl acetate;2-methyl-1-propoxybutane

C23H42FN3O6 — CID 142440996

IUPAChexyl N-(5-fluoro-1-methyl-2-oxopyrimidin-4-yl)carbamate;methyl acetate;2-methyl-1-propoxybutane
SMILESCCCCCCOC(=O)Nc1nc(=O)n(C)cc1F.CCCOCC(C)CC.COC(C)=O
InChIInChI=1S/C12H18FN3O3.C8H18O.C3H6O2/c1-3-4-5-6-7-19-12(18)15-10-9(13)8-16(2)11(17)14-10;1-4-6-9-7-8(3)5-2;1-3(4)5-2/h8H,3-7H2,1-2H3,(H,14,15,17,18);8H,4-7H2,1-3H3;1-2H3
InChIKeyNTHZWBQCKOXFML-UHFFFAOYSA-N
MW475.60 g/mol
LogP4.69
Rot. Bonds11

About hexyl N-(5-fluoro-1-methyl-2-oxopyrimidin-4-yl)carbamate;methyl acetate;2-methyl-1-propoxybutane

hexyl N-(5-fluoro-1-methyl-2-oxopyrimidin-4-yl)carbamate;methyl acetate;2-methyl-1-propoxybutane (PubChem CID 142440996) has the molecular formula C23H42FN3O6 and a molecular weight of 475.60 g/mol. Its IUPAC name is hexyl N-(5-fluoro-1-methyl-2-oxopyrimidin-4-yl)carbamate;methyl acetate;2-methyl-1-propoxybutane.

Molecular Properties

Compound Namehexyl N-(5-fluoro-1-methyl-2-oxopyrimidin-4-yl)carbamate;methyl acetate;2-methyl-1-propoxybutane
PubChem CID142440996
Molecular FormulaC23H42FN3O6
Molecular Weight475.60 g/mol
Exact Mass475.31
IUPAC Namehexyl N-(5-fluoro-1-methyl-2-oxopyrimidin-4-yl)carbamate;methyl acetate;2-methyl-1-propoxybutane
SMILESCCCCCCOC(=O)Nc1nc(=O)n(C)cc1F.CCCOCC(C)CC.COC(C)=O
InChIInChI=1S/C12H18FN3O3.C8H18O.C3H6O2/c1-3-4-5-6-7-19-12(18)15-10-9(13)8-16(2)11(17)14-10;1-4-6-9-7-8(3)5-2;1-3(4)5-2/h8H,3-7H2,1-2H3,(H,14,15,17,18);8H,4-7H2,1-3H3;1-2H3
InChIKeyNTHZWBQCKOXFML-UHFFFAOYSA-N
XLogP4.69
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.60
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

hexadecyl N-[1-(3,4-dimethyloxolan-2-yl)-5-fluoro-2-oxopyrimidin-4-yl]carbamate
CID 91075084
butyl N-[5-fluoro-1-[(1S)-1-(2-methylbutoxy)propyl]-2-oxopyrimidin-4-yl]carbamate
CID 142440976
propyl N-[5-fluoro-1-[(1S)-1-(2-methylbutoxy)propyl]-2-oxopyrimidin-4-yl]carbamate
CID 142440987
hexyl N-(5-fluoro-1-methyl-2-oxopyrimidin-4-yl)carbamate
CID 142440997
butyl N-[5-fluoro-1-[(1S)-1-(2-methylbutoxy)propyl]-2-oxopyrimidin-4-yl]carbamate;methanol
CID 142440975
ethane;methanol;propyl N-[5-fluoro-1-[(1S)-1-(2-methylbutoxy)propyl]-2-oxopyrimidin-4-yl]carbamate
CID 142440986
butyl N-[5-fluoro-1-[(1S)-1-(2-methylbutoxy)propyl]-2-oxopyrimidin-4-yl]carbamate;butyl methyl carbonate
CID 142441003

Frequently Asked Questions

What is the IUPAC name of hexyl N-(5-fluoro-1-methyl-2-oxopyrimidin-4-yl)carbamate;methyl acetate;2-methyl-1-propoxybutane?
The IUPAC name of hexyl N-(5-fluoro-1-methyl-2-oxopyrimidin-4-yl)carbamate;methyl acetate;2-methyl-1-propoxybutane (CID 142440996) is hexyl N-(5-fluoro-1-methyl-2-oxopyrimidin-4-yl)carbamate;methyl acetate;2-methyl-1-propoxybutane.
What is the SMILES notation for hexyl N-(5-fluoro-1-methyl-2-oxopyrimidin-4-yl)carbamate;methyl acetate;2-methyl-1-propoxybutane?
The canonical SMILES for hexyl N-(5-fluoro-1-methyl-2-oxopyrimidin-4-yl)carbamate;methyl acetate;2-methyl-1-propoxybutane is CCCCCCOC(=O)Nc1nc(=O)n(C)cc1F.CCCOCC(C)CC.COC(C)=O.
What is the InChIKey of hexyl N-(5-fluoro-1-methyl-2-oxopyrimidin-4-yl)carbamate;methyl acetate;2-methyl-1-propoxybutane?
The InChIKey is NTHZWBQCKOXFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FN3O3.C8H18O.C3H6O2/c1-3-4-5-6-7-19-12(18)15-10-9(13)8-16(2)11(17)14-10;1-4-6-9-7-8(3)5-2;1-3(4)5-2/h8H,3-7H2,1-2H3,(H,14,15,17,18);8H,4-7H2,1-3H3;1-2H3.
What are the key properties of hexyl N-(5-fluoro-1-methyl-2-oxopyrimidin-4-yl)carbamate;methyl acetate;2-methyl-1-propoxybutane?
hexyl N-(5-fluoro-1-methyl-2-oxopyrimidin-4-yl)carbamate;methyl acetate;2-methyl-1-propoxybutane has a molecular weight of 475.60 g/mol, XLogP of 4.69, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl N-(5-fluoro-1-methyl-2-oxopyrimidin-4-yl)carbamate;methyl acetate;2-methyl-1-propoxybutane is sourced from PubChem (CID 142440996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).