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

C19H36FN3O5 — CID 142440986

IUPACethane;methanol;propyl N-[5-fluoro-1-[(1S)-1-(2-methylbutoxy)propyl]-2-oxopyrimidin-4-yl]carbamate
SMILESCC.CCCOC(=O)Nc1nc(=O)n([C@H](CC)OCC(C)CC)cc1F.CO
InChIInChI=1S/C16H26FN3O4.C2H6.CH4O/c1-5-8-23-16(22)19-14-12(17)9-20(15(21)18-14)13(7-3)24-10-11(4)6-2;2*1-2/h9,11,13H,5-8,10H2,1-4H3,(H,18,19,21,22);1-2H3;2H,1H3/t11?,13-;;/m0../s1
InChIKeyBGXLWEVQJVSWRV-UAAMANLASA-N
MW405.51 g/mol
LogP3.95
Rot. Bonds9

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

ethane;methanol;propyl N-[5-fluoro-1-[(1S)-1-(2-methylbutoxy)propyl]-2-oxopyrimidin-4-yl]carbamate (PubChem CID 142440986) has the molecular formula C19H36FN3O5 and a molecular weight of 405.51 g/mol. Its IUPAC name is ethane;methanol;propyl N-[5-fluoro-1-[(1S)-1-(2-methylbutoxy)propyl]-2-oxopyrimidin-4-yl]carbamate.

Molecular Properties

Compound Nameethane;methanol;propyl N-[5-fluoro-1-[(1S)-1-(2-methylbutoxy)propyl]-2-oxopyrimidin-4-yl]carbamate
PubChem CID142440986
Molecular FormulaC19H36FN3O5
Molecular Weight405.51 g/mol
Exact Mass405.26
IUPAC Nameethane;methanol;propyl N-[5-fluoro-1-[(1S)-1-(2-methylbutoxy)propyl]-2-oxopyrimidin-4-yl]carbamate
SMILESCC.CCCOC(=O)Nc1nc(=O)n([C@H](CC)OCC(C)CC)cc1F.CO
InChIInChI=1S/C16H26FN3O4.C2H6.CH4O/c1-5-8-23-16(22)19-14-12(17)9-20(15(21)18-14)13(7-3)24-10-11(4)6-2;2*1-2/h9,11,13H,5-8,10H2,1-4H3,(H,18,19,21,22);1-2H3;2H,1H3/t11?,13-;;/m0../s1
InChIKeyBGXLWEVQJVSWRV-UAAMANLASA-N
XLogP3.95
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.51
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethane;methanol;propyl N-[5-fluoro-1-[(1S)-1-(2-methylbutoxy)propyl]-2-oxopyrimidin-4-yl]carbamate?
The IUPAC name of ethane;methanol;propyl N-[5-fluoro-1-[(1S)-1-(2-methylbutoxy)propyl]-2-oxopyrimidin-4-yl]carbamate (CID 142440986) is ethane;methanol;propyl N-[5-fluoro-1-[(1S)-1-(2-methylbutoxy)propyl]-2-oxopyrimidin-4-yl]carbamate.
What is the SMILES notation for ethane;methanol;propyl N-[5-fluoro-1-[(1S)-1-(2-methylbutoxy)propyl]-2-oxopyrimidin-4-yl]carbamate?
The canonical SMILES for ethane;methanol;propyl N-[5-fluoro-1-[(1S)-1-(2-methylbutoxy)propyl]-2-oxopyrimidin-4-yl]carbamate is CC.CCCOC(=O)Nc1nc(=O)n([C@H](CC)OCC(C)CC)cc1F.CO.
What is the InChIKey of ethane;methanol;propyl N-[5-fluoro-1-[(1S)-1-(2-methylbutoxy)propyl]-2-oxopyrimidin-4-yl]carbamate?
The InChIKey is BGXLWEVQJVSWRV-UAAMANLASA-N. The full InChI is InChI=1S/C16H26FN3O4.C2H6.CH4O/c1-5-8-23-16(22)19-14-12(17)9-20(15(21)18-14)13(7-3)24-10-11(4)6-2;2*1-2/h9,11,13H,5-8,10H2,1-4H3,(H,18,19,21,22);1-2H3;2H,1H3/t11?,13-;;/m0../s1.
What are the key properties of ethane;methanol;propyl N-[5-fluoro-1-[(1S)-1-(2-methylbutoxy)propyl]-2-oxopyrimidin-4-yl]carbamate?
ethane;methanol;propyl N-[5-fluoro-1-[(1S)-1-(2-methylbutoxy)propyl]-2-oxopyrimidin-4-yl]carbamate has a molecular weight of 405.51 g/mol, XLogP of 3.95, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methanol;propyl N-[5-fluoro-1-[(1S)-1-(2-methylbutoxy)propyl]-2-oxopyrimidin-4-yl]carbamate is sourced from PubChem (CID 142440986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).