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

C17H30FN3O5 — CID 142440980

IUPACethyl N-[5-fluoro-1-[(2S)-2-(2-methylbutoxy)butyl]-2-oxopyrimidin-4-yl]carbamate;methanol
SMILESCCOC(=O)Nc1nc(=O)n(C[C@H](CC)OCC(C)CC)cc1F.CO
InChIInChI=1S/C16H26FN3O4.CH4O/c1-5-11(4)10-24-12(6-2)8-20-9-13(17)14(18-15(20)21)19-16(22)23-7-3;1-2/h9,11-12H,5-8,10H2,1-4H3,(H,18,19,21,22);2H,1H3/t11?,12-;/m0./s1
InChIKeyNKZQLAJFQPEJPB-MMFRDWCLSA-N
MW375.44 g/mol
LogP2.40
Rot. Bonds9

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

ethyl N-[5-fluoro-1-[(2S)-2-(2-methylbutoxy)butyl]-2-oxopyrimidin-4-yl]carbamate;methanol (PubChem CID 142440980) has the molecular formula C17H30FN3O5 and a molecular weight of 375.44 g/mol. Its IUPAC name is ethyl N-[5-fluoro-1-[(2S)-2-(2-methylbutoxy)butyl]-2-oxopyrimidin-4-yl]carbamate;methanol.

Molecular Properties

Compound Nameethyl N-[5-fluoro-1-[(2S)-2-(2-methylbutoxy)butyl]-2-oxopyrimidin-4-yl]carbamate;methanol
PubChem CID142440980
Molecular FormulaC17H30FN3O5
Molecular Weight375.44 g/mol
Exact Mass375.22
IUPAC Nameethyl N-[5-fluoro-1-[(2S)-2-(2-methylbutoxy)butyl]-2-oxopyrimidin-4-yl]carbamate;methanol
SMILESCCOC(=O)Nc1nc(=O)n(C[C@H](CC)OCC(C)CC)cc1F.CO
InChIInChI=1S/C16H26FN3O4.CH4O/c1-5-11(4)10-24-12(6-2)8-20-9-13(17)14(18-15(20)21)19-16(22)23-7-3;1-2/h9,11-12H,5-8,10H2,1-4H3,(H,18,19,21,22);2H,1H3/t11?,12-;/m0./s1
InChIKeyNKZQLAJFQPEJPB-MMFRDWCLSA-N
XLogP2.40
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.44
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl N-[5-fluoro-1-[(2S)-2-(2-methylbutoxy)butyl]-2-oxopyrimidin-4-yl]carbamate;methanol with MolForge

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Related Compounds

pentyl N-[5-fluoro-1-[(3R,4S,5R)-3-hydroxy-4,5-dimethyloxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 58121015
pentyl N-[5-fluoro-1-[(2R,3R,4S,5R)-3-hydroxy-4,5-dimethyloxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 58121016
pentyl N-[5-fluoro-1-[(1R,2S)-2-hydroxy-1-[(2R)-1-hydroxypropan-2-yl]oxypropyl]-2-oxopyrimidin-4-yl]carbamate
CID 89970476
pentyl N-[5-fluoro-1-(3-hydroxy-4,5-dimethyloxolan-2-yl)-2-oxopyrimidin-4-yl]carbamate
CID 91537289
butyl N-[5-fluoro-1-[(1S)-1-(2-methylbutoxy)propyl]-2-oxopyrimidin-4-yl]carbamate
CID 142440976
ethyl N-[5-fluoro-1-[(2S)-2-(2-methylbutoxy)butyl]-2-oxopyrimidin-4-yl]carbamate
CID 142440981
propyl N-[5-fluoro-1-[(1S)-1-(2-methylbutoxy)propyl]-2-oxopyrimidin-4-yl]carbamate
CID 142440987
5-fluoro-4-(1-methoxyethenylamino)-1-[(2S)-2-(2-methylbutoxy)butyl]pyrimidin-2-one
CID 142441018
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
dimethyl carbonate;5-fluoro-4-(1-methoxyethenylamino)-1-[(2S)-2-(2-methylbutoxy)butyl]pyrimidin-2-one
CID 142441017
N'-[5-fluoro-1-[(2S)-2-(2-methylbutoxy)butyl]-2-oxopyrimidin-4-yl]-N,N-dimethylmethanimidamide;methanol
CID 142441021

Frequently Asked Questions

What is the IUPAC name of ethyl N-[5-fluoro-1-[(2S)-2-(2-methylbutoxy)butyl]-2-oxopyrimidin-4-yl]carbamate;methanol?
The IUPAC name of ethyl N-[5-fluoro-1-[(2S)-2-(2-methylbutoxy)butyl]-2-oxopyrimidin-4-yl]carbamate;methanol (CID 142440980) is ethyl N-[5-fluoro-1-[(2S)-2-(2-methylbutoxy)butyl]-2-oxopyrimidin-4-yl]carbamate;methanol.
What is the SMILES notation for ethyl N-[5-fluoro-1-[(2S)-2-(2-methylbutoxy)butyl]-2-oxopyrimidin-4-yl]carbamate;methanol?
The canonical SMILES for ethyl N-[5-fluoro-1-[(2S)-2-(2-methylbutoxy)butyl]-2-oxopyrimidin-4-yl]carbamate;methanol is CCOC(=O)Nc1nc(=O)n(C[C@H](CC)OCC(C)CC)cc1F.CO.
What is the InChIKey of ethyl N-[5-fluoro-1-[(2S)-2-(2-methylbutoxy)butyl]-2-oxopyrimidin-4-yl]carbamate;methanol?
The InChIKey is NKZQLAJFQPEJPB-MMFRDWCLSA-N. The full InChI is InChI=1S/C16H26FN3O4.CH4O/c1-5-11(4)10-24-12(6-2)8-20-9-13(17)14(18-15(20)21)19-16(22)23-7-3;1-2/h9,11-12H,5-8,10H2,1-4H3,(H,18,19,21,22);2H,1H3/t11?,12-;/m0./s1.
What are the key properties of ethyl N-[5-fluoro-1-[(2S)-2-(2-methylbutoxy)butyl]-2-oxopyrimidin-4-yl]carbamate;methanol?
ethyl N-[5-fluoro-1-[(2S)-2-(2-methylbutoxy)butyl]-2-oxopyrimidin-4-yl]carbamate;methanol has a molecular weight of 375.44 g/mol, XLogP of 2.40, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[5-fluoro-1-[(2S)-2-(2-methylbutoxy)butyl]-2-oxopyrimidin-4-yl]carbamate;methanol is sourced from PubChem (CID 142440980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).