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

C18H32FN3O5 — CID 142440975

IUPACbutyl N-[5-fluoro-1-[(1S)-1-(2-methylbutoxy)propyl]-2-oxopyrimidin-4-yl]carbamate;methanol
SMILESCCCCOC(=O)Nc1nc(=O)n([C@H](CC)OCC(C)CC)cc1F.CO
InChIInChI=1S/C17H28FN3O4.CH4O/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;1-2/h10,12,14H,5-9,11H2,1-4H3,(H,19,20,22,23);2H,1H3/t12?,14-;/m0./s1
InChIKeyRSEPOIMUSKPMNB-KQYRMMKASA-N
MW389.47 g/mol
LogP3.31
Rot. Bonds10

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

butyl N-[5-fluoro-1-[(1S)-1-(2-methylbutoxy)propyl]-2-oxopyrimidin-4-yl]carbamate;methanol (PubChem CID 142440975) has the molecular formula C18H32FN3O5 and a molecular weight of 389.47 g/mol. Its IUPAC name is butyl N-[5-fluoro-1-[(1S)-1-(2-methylbutoxy)propyl]-2-oxopyrimidin-4-yl]carbamate;methanol.

Molecular Properties

Compound Namebutyl N-[5-fluoro-1-[(1S)-1-(2-methylbutoxy)propyl]-2-oxopyrimidin-4-yl]carbamate;methanol
PubChem CID142440975
Molecular FormulaC18H32FN3O5
Molecular Weight389.47 g/mol
Exact Mass389.23
IUPAC Namebutyl N-[5-fluoro-1-[(1S)-1-(2-methylbutoxy)propyl]-2-oxopyrimidin-4-yl]carbamate;methanol
SMILESCCCCOC(=O)Nc1nc(=O)n([C@H](CC)OCC(C)CC)cc1F.CO
InChIInChI=1S/C17H28FN3O4.CH4O/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;1-2/h10,12,14H,5-9,11H2,1-4H3,(H,19,20,22,23);2H,1H3/t12?,14-;/m0./s1
InChIKeyRSEPOIMUSKPMNB-KQYRMMKASA-N
XLogP3.31
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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;methanol?
The IUPAC name of butyl N-[5-fluoro-1-[(1S)-1-(2-methylbutoxy)propyl]-2-oxopyrimidin-4-yl]carbamate;methanol (CID 142440975) is butyl N-[5-fluoro-1-[(1S)-1-(2-methylbutoxy)propyl]-2-oxopyrimidin-4-yl]carbamate;methanol.
What is the SMILES notation for butyl N-[5-fluoro-1-[(1S)-1-(2-methylbutoxy)propyl]-2-oxopyrimidin-4-yl]carbamate;methanol?
The canonical SMILES for butyl N-[5-fluoro-1-[(1S)-1-(2-methylbutoxy)propyl]-2-oxopyrimidin-4-yl]carbamate;methanol is CCCCOC(=O)Nc1nc(=O)n([C@H](CC)OCC(C)CC)cc1F.CO.
What is the InChIKey of butyl N-[5-fluoro-1-[(1S)-1-(2-methylbutoxy)propyl]-2-oxopyrimidin-4-yl]carbamate;methanol?
The InChIKey is RSEPOIMUSKPMNB-KQYRMMKASA-N. The full InChI is InChI=1S/C17H28FN3O4.CH4O/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;1-2/h10,12,14H,5-9,11H2,1-4H3,(H,19,20,22,23);2H,1H3/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;methanol?
butyl N-[5-fluoro-1-[(1S)-1-(2-methylbutoxy)propyl]-2-oxopyrimidin-4-yl]carbamate;methanol has a molecular weight of 389.47 g/mol, XLogP of 3.31, 10 rotatable bonds, 2 hydrogen bond donors, and 7 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;methanol is sourced from PubChem (CID 142440975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).