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

C17H28FN3O4 — CID 142440976

IUPACbutyl N-[5-fluoro-1-[(1S)-1-(2-methylbutoxy)propyl]-2-oxopyrimidin-4-yl]carbamate
SMILESCCCCOC(=O)Nc1nc(=O)n([C@H](CC)OCC(C)CC)cc1F
InChIInChI=1S/C17H28FN3O4/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/h10,12,14H,5-9,11H2,1-4H3,(H,19,20,22,23)/t12?,14-/m0/s1
InChIKeyQJNZFIKDPQJHDI-PYMCNQPYSA-N
MW357.43 g/mol
LogP3.70
Rot. Bonds10

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

butyl N-[5-fluoro-1-[(1S)-1-(2-methylbutoxy)propyl]-2-oxopyrimidin-4-yl]carbamate (PubChem CID 142440976) has the molecular formula C17H28FN3O4 and a molecular weight of 357.43 g/mol. Its IUPAC name is butyl N-[5-fluoro-1-[(1S)-1-(2-methylbutoxy)propyl]-2-oxopyrimidin-4-yl]carbamate.

Molecular Properties

Compound Namebutyl N-[5-fluoro-1-[(1S)-1-(2-methylbutoxy)propyl]-2-oxopyrimidin-4-yl]carbamate
PubChem CID142440976
Molecular FormulaC17H28FN3O4
Molecular Weight357.43 g/mol
Exact Mass357.21
IUPAC Namebutyl N-[5-fluoro-1-[(1S)-1-(2-methylbutoxy)propyl]-2-oxopyrimidin-4-yl]carbamate
SMILESCCCCOC(=O)Nc1nc(=O)n([C@H](CC)OCC(C)CC)cc1F
InChIInChI=1S/C17H28FN3O4/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/h10,12,14H,5-9,11H2,1-4H3,(H,19,20,22,23)/t12?,14-/m0/s1
InChIKeyQJNZFIKDPQJHDI-PYMCNQPYSA-N
XLogP3.70
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 1-(cyclopropylmethyl)-5-fluoro-2-oxo-1,2-dihydropyrimidin-4-ylcarbamate
CID 58166422
2-methylpropyl N-(5-fluoro-1-methyl-2-oxopyrimidin-4-yl)carbamate
CID 58166431
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
pentyl N-(5-fluoro-1-methyl-2-oxopyrimidin-4-yl)carbamate
CID 118391654
pentyl N-(1-ethyl-5-fluoro-2-oxopyrimidin-4-yl)carbamate
CID 170597258
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
butyl N-[5-fluoro-1-[(1S)-1-(2-methylbutoxy)propyl]-2-oxopyrimidin-4-yl]carbamate;methanol
CID 142440975
ethyl N-[5-fluoro-1-[(2S)-2-(2-methylbutoxy)butyl]-2-oxopyrimidin-4-yl]carbamate;methanol
CID 142440980
ethane;methanol;propyl N-[5-fluoro-1-[(1S)-1-(2-methylbutoxy)propyl]-2-oxopyrimidin-4-yl]carbamate
CID 142440986

Frequently Asked Questions

What is the IUPAC name of butyl N-[5-fluoro-1-[(1S)-1-(2-methylbutoxy)propyl]-2-oxopyrimidin-4-yl]carbamate?
The IUPAC name of butyl N-[5-fluoro-1-[(1S)-1-(2-methylbutoxy)propyl]-2-oxopyrimidin-4-yl]carbamate (CID 142440976) is butyl N-[5-fluoro-1-[(1S)-1-(2-methylbutoxy)propyl]-2-oxopyrimidin-4-yl]carbamate.
What is the SMILES notation for butyl N-[5-fluoro-1-[(1S)-1-(2-methylbutoxy)propyl]-2-oxopyrimidin-4-yl]carbamate?
The canonical SMILES for butyl N-[5-fluoro-1-[(1S)-1-(2-methylbutoxy)propyl]-2-oxopyrimidin-4-yl]carbamate is CCCCOC(=O)Nc1nc(=O)n([C@H](CC)OCC(C)CC)cc1F.
What is the InChIKey of butyl N-[5-fluoro-1-[(1S)-1-(2-methylbutoxy)propyl]-2-oxopyrimidin-4-yl]carbamate?
The InChIKey is QJNZFIKDPQJHDI-PYMCNQPYSA-N. The full InChI is InChI=1S/C17H28FN3O4/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/h10,12,14H,5-9,11H2,1-4H3,(H,19,20,22,23)/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 N-[5-fluoro-1-[(1S)-1-(2-methylbutoxy)propyl]-2-oxopyrimidin-4-yl]carbamate has a molecular weight of 357.43 g/mol, XLogP of 3.70, 10 rotatable bonds, 1 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 142440976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).