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

C16H26FN3O4 — CID 142440981

Data last refreshed: (MolForge compound catalog, from PubChem)

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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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).

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