butyl N-[5-fluoro-1-[(1S)-1-(2-methylbutoxy)propyl]-2-oxopyrimidin-4-yl]carbamate;butyl methyl carbonate

C23H40FN3O7 — CID 142441003

IUPACbutyl N-[5-fluoro-1-[(1S)-1-(2-methylbutoxy)propyl]-2-oxopyrimidin-4-yl]carbamate;butyl methyl carbonate
SMILESCCCCOC(=O)Nc1nc(=O)n([C@H](CC)OCC(C)CC)cc1F.CCCCOC(=O)OC
InChIInChI=1S/C17H28FN3O4.C6H12O3/c1-5-8-9-24-17(23)20-15-13(18)10-21(16(22)19-15)14(7-3)25-11-12(4)6-2;1-3-4-5-9-6(7)8-2/h10,12,14H,5-9,11H2,1-4H3,(H,19,20,22,23);3-5H2,1-2H3/t12?,14-;/m0./s1
InChIKeyWWKNCJPBUWSAJP-KQYRMMKASA-N
MW489.59 g/mol
LogP5.27
Rot. Bonds13

About butyl N-[5-fluoro-1-[(1S)-1-(2-methylbutoxy)propyl]-2-oxopyrimidin-4-yl]carbamate;butyl methyl carbonate

butyl N-[5-fluoro-1-[(1S)-1-(2-methylbutoxy)propyl]-2-oxopyrimidin-4-yl]carbamate;butyl methyl carbonate (PubChem CID 142441003) has the molecular formula C23H40FN3O7 and a molecular weight of 489.59 g/mol. Its IUPAC name is butyl N-[5-fluoro-1-[(1S)-1-(2-methylbutoxy)propyl]-2-oxopyrimidin-4-yl]carbamate;butyl methyl carbonate.

Molecular Properties

Compound Namebutyl N-[5-fluoro-1-[(1S)-1-(2-methylbutoxy)propyl]-2-oxopyrimidin-4-yl]carbamate;butyl methyl carbonate
PubChem CID142441003
Molecular FormulaC23H40FN3O7
Molecular Weight489.59 g/mol
Exact Mass489.29
IUPAC Namebutyl N-[5-fluoro-1-[(1S)-1-(2-methylbutoxy)propyl]-2-oxopyrimidin-4-yl]carbamate;butyl methyl carbonate
SMILESCCCCOC(=O)Nc1nc(=O)n([C@H](CC)OCC(C)CC)cc1F.CCCCOC(=O)OC
InChIInChI=1S/C17H28FN3O4.C6H12O3/c1-5-8-9-24-17(23)20-15-13(18)10-21(16(22)19-15)14(7-3)25-11-12(4)6-2;1-3-4-5-9-6(7)8-2/h10,12,14H,5-9,11H2,1-4H3,(H,19,20,22,23);3-5H2,1-2H3/t12?,14-;/m0./s1
InChIKeyWWKNCJPBUWSAJP-KQYRMMKASA-N
XLogP5.27
TPSA117.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.59
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl N-[5-fluoro-1-[(1S)-1-(2-methylbutoxy)propyl]-2-oxopyrimidin-4-yl]carbamate;butyl methyl carbonate?
The IUPAC name of butyl N-[5-fluoro-1-[(1S)-1-(2-methylbutoxy)propyl]-2-oxopyrimidin-4-yl]carbamate;butyl methyl carbonate (CID 142441003) is butyl N-[5-fluoro-1-[(1S)-1-(2-methylbutoxy)propyl]-2-oxopyrimidin-4-yl]carbamate;butyl methyl carbonate.
What is the SMILES notation for butyl N-[5-fluoro-1-[(1S)-1-(2-methylbutoxy)propyl]-2-oxopyrimidin-4-yl]carbamate;butyl methyl carbonate?
The canonical SMILES for butyl N-[5-fluoro-1-[(1S)-1-(2-methylbutoxy)propyl]-2-oxopyrimidin-4-yl]carbamate;butyl methyl carbonate is CCCCOC(=O)Nc1nc(=O)n([C@H](CC)OCC(C)CC)cc1F.CCCCOC(=O)OC.
What is the InChIKey of butyl N-[5-fluoro-1-[(1S)-1-(2-methylbutoxy)propyl]-2-oxopyrimidin-4-yl]carbamate;butyl methyl carbonate?
The InChIKey is WWKNCJPBUWSAJP-KQYRMMKASA-N. The full InChI is InChI=1S/C17H28FN3O4.C6H12O3/c1-5-8-9-24-17(23)20-15-13(18)10-21(16(22)19-15)14(7-3)25-11-12(4)6-2;1-3-4-5-9-6(7)8-2/h10,12,14H,5-9,11H2,1-4H3,(H,19,20,22,23);3-5H2,1-2H3/t12?,14-;/m0./s1.
What are the key properties of butyl N-[5-fluoro-1-[(1S)-1-(2-methylbutoxy)propyl]-2-oxopyrimidin-4-yl]carbamate;butyl methyl carbonate?
butyl N-[5-fluoro-1-[(1S)-1-(2-methylbutoxy)propyl]-2-oxopyrimidin-4-yl]carbamate;butyl methyl carbonate has a molecular weight of 489.59 g/mol, XLogP of 5.27, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[5-fluoro-1-[(1S)-1-(2-methylbutoxy)propyl]-2-oxopyrimidin-4-yl]carbamate;butyl methyl carbonate is sourced from PubChem (CID 142441003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).