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

C16H26FN3O4 — CID 142440981

IUPACethyl N-[5-fluoro-1-[(2S)-2-(2-methylbutoxy)butyl]-2-oxopyrimidin-4-yl]carbamate
SMILESCCOC(=O)Nc1nc(=O)n(C[C@H](CC)OCC(C)CC)cc1F
InChIInChI=1S/C16H26FN3O4/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/h9,11-12H,5-8,10H2,1-4H3,(H,18,19,21,22)/t11?,12-/m0/s1
InChIKeyFEDISGDNTXLAEX-KIYNQFGBSA-N
MW343.40 g/mol
LogP2.79
Rot. Bonds9

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

ethyl N-[5-fluoro-1-[(2S)-2-(2-methylbutoxy)butyl]-2-oxopyrimidin-4-yl]carbamate (PubChem CID 142440981) has the molecular formula C16H26FN3O4 and a molecular weight of 343.40 g/mol. Its IUPAC name is ethyl N-[5-fluoro-1-[(2S)-2-(2-methylbutoxy)butyl]-2-oxopyrimidin-4-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[5-fluoro-1-[(2S)-2-(2-methylbutoxy)butyl]-2-oxopyrimidin-4-yl]carbamate
PubChem CID142440981
Molecular FormulaC16H26FN3O4
Molecular Weight343.40 g/mol
Exact Mass343.19
IUPAC Nameethyl N-[5-fluoro-1-[(2S)-2-(2-methylbutoxy)butyl]-2-oxopyrimidin-4-yl]carbamate
SMILESCCOC(=O)Nc1nc(=O)n(C[C@H](CC)OCC(C)CC)cc1F
InChIInChI=1S/C16H26FN3O4/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/h9,11-12H,5-8,10H2,1-4H3,(H,18,19,21,22)/t11?,12-/m0/s1
InChIKeyFEDISGDNTXLAEX-KIYNQFGBSA-N
XLogP2.79
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

pentyl N-[5-fluoro-2-oxo-1-[(2R,3R,4S,5R)-3,4,5-trimethyloxolan-2-yl]pyrimidin-4-yl]carbamate
CID 57827112
[(2R,3R,5R)-2-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-4,5-dimethyloxolan-3-yl] acetate
CID 58121018
[(3R,4R,5R)-2-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-4,5-dimethyloxolan-3-yl] acetate
CID 58121023
[(2R,3R,4R,5R)-2-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-4,5-dimethyloxolan-3-yl] acetate
CID 58121029
[(2R)-2-[5-fluoro-2-oxo-4-(pentoxycarbonylamino)pyrimidin-1-yl]-4,5-dimethyloxolan-3-yl] acetate
CID 58434494
pentyl N-[5-fluoro-2-oxo-1-[(2R,3S,5R)-3,4,5-trimethyloxolan-2-yl]pyrimidin-4-yl]carbamate
CID 59510447
pentyl N-[5-fluoro-2-oxo-1-[(2R,4R,5R)-3,4,5-trimethyloxolan-2-yl]pyrimidin-4-yl]carbamate
CID 59510449
3-methylbutyl N-[5-fluoro-1-[(2R,5R)-5-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 70987214
2-methylbutyl N-[5-fluoro-1-[(2R,5R)-5-methyloxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
CID 70987218
pentyl N-[1-(4,5-dimethyloxolan-2-yl)-5-fluoro-2-oxopyrimidin-4-yl]carbamate
CID 90925582
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

Frequently Asked Questions

What is the IUPAC name of ethyl N-[5-fluoro-1-[(2S)-2-(2-methylbutoxy)butyl]-2-oxopyrimidin-4-yl]carbamate?
The IUPAC name of ethyl N-[5-fluoro-1-[(2S)-2-(2-methylbutoxy)butyl]-2-oxopyrimidin-4-yl]carbamate (CID 142440981) is ethyl N-[5-fluoro-1-[(2S)-2-(2-methylbutoxy)butyl]-2-oxopyrimidin-4-yl]carbamate.
What is the SMILES notation for ethyl N-[5-fluoro-1-[(2S)-2-(2-methylbutoxy)butyl]-2-oxopyrimidin-4-yl]carbamate?
The canonical SMILES for ethyl N-[5-fluoro-1-[(2S)-2-(2-methylbutoxy)butyl]-2-oxopyrimidin-4-yl]carbamate is CCOC(=O)Nc1nc(=O)n(C[C@H](CC)OCC(C)CC)cc1F.
What is the InChIKey of ethyl N-[5-fluoro-1-[(2S)-2-(2-methylbutoxy)butyl]-2-oxopyrimidin-4-yl]carbamate?
The InChIKey is FEDISGDNTXLAEX-KIYNQFGBSA-N. The full InChI is InChI=1S/C16H26FN3O4/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/h9,11-12H,5-8,10H2,1-4H3,(H,18,19,21,22)/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?
ethyl N-[5-fluoro-1-[(2S)-2-(2-methylbutoxy)butyl]-2-oxopyrimidin-4-yl]carbamate has a molecular weight of 343.40 g/mol, XLogP of 2.79, 9 rotatable bonds, 1 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 142440981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).