N-[1-(3-fluoro-4-hydroxy-3,5-dimethyloxolan-2-yl)-2-oxopyrimidin-4-yl]hex-5-enamide

C16H22FN3O4 — CID 123241749

IUPACN-[1-(3-fluoro-4-hydroxy-3,5-dimethyloxolan-2-yl)-2-oxopyrimidin-4-yl]hex-5-enamide
SMILESC=CCCCC(=O)Nc1ccn(C2OC(C)C(O)C2(C)F)c(=O)n1
InChIInChI=1S/C16H22FN3O4/c1-4-5-6-7-12(21)18-11-8-9-20(15(23)19-11)14-16(3,17)13(22)10(2)24-14/h4,8-10,13-14,22H,1,5-7H2,2-3H3,(H,18,19,21,23)
InChIKeyAIGSSMPSONRHOD-UHFFFAOYSA-N
MW339.37 g/mol
LogP1.54
Rot. Bonds6

About N-[1-(3-fluoro-4-hydroxy-3,5-dimethyloxolan-2-yl)-2-oxopyrimidin-4-yl]hex-5-enamide

N-[1-(3-fluoro-4-hydroxy-3,5-dimethyloxolan-2-yl)-2-oxopyrimidin-4-yl]hex-5-enamide (PubChem CID 123241749) has the molecular formula C16H22FN3O4 and a molecular weight of 339.37 g/mol. Its IUPAC name is N-[1-(3-fluoro-4-hydroxy-3,5-dimethyloxolan-2-yl)-2-oxopyrimidin-4-yl]hex-5-enamide.

Molecular Properties

Compound NameN-[1-(3-fluoro-4-hydroxy-3,5-dimethyloxolan-2-yl)-2-oxopyrimidin-4-yl]hex-5-enamide
PubChem CID123241749
Molecular FormulaC16H22FN3O4
Molecular Weight339.37 g/mol
Exact Mass339.16
IUPAC NameN-[1-(3-fluoro-4-hydroxy-3,5-dimethyloxolan-2-yl)-2-oxopyrimidin-4-yl]hex-5-enamide
SMILESC=CCCCC(=O)Nc1ccn(C2OC(C)C(O)C2(C)F)c(=O)n1
InChIInChI=1S/C16H22FN3O4/c1-4-5-6-7-12(21)18-11-8-9-20(15(23)19-11)14-16(3,17)13(22)10(2)24-14/h4,8-10,13-14,22H,1,5-7H2,2-3H3,(H,18,19,21,23)
InChIKeyAIGSSMPSONRHOD-UHFFFAOYSA-N
XLogP1.54
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-fluoro-4-hydroxy-3,5-dimethyloxolan-2-yl)-2-oxopyrimidin-4-yl]hex-5-enamide?
The IUPAC name of N-[1-(3-fluoro-4-hydroxy-3,5-dimethyloxolan-2-yl)-2-oxopyrimidin-4-yl]hex-5-enamide (CID 123241749) is N-[1-(3-fluoro-4-hydroxy-3,5-dimethyloxolan-2-yl)-2-oxopyrimidin-4-yl]hex-5-enamide.
What is the SMILES notation for N-[1-(3-fluoro-4-hydroxy-3,5-dimethyloxolan-2-yl)-2-oxopyrimidin-4-yl]hex-5-enamide?
The canonical SMILES for N-[1-(3-fluoro-4-hydroxy-3,5-dimethyloxolan-2-yl)-2-oxopyrimidin-4-yl]hex-5-enamide is C=CCCCC(=O)Nc1ccn(C2OC(C)C(O)C2(C)F)c(=O)n1.
What is the InChIKey of N-[1-(3-fluoro-4-hydroxy-3,5-dimethyloxolan-2-yl)-2-oxopyrimidin-4-yl]hex-5-enamide?
The InChIKey is AIGSSMPSONRHOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3O4/c1-4-5-6-7-12(21)18-11-8-9-20(15(23)19-11)14-16(3,17)13(22)10(2)24-14/h4,8-10,13-14,22H,1,5-7H2,2-3H3,(H,18,19,21,23).
What are the key properties of N-[1-(3-fluoro-4-hydroxy-3,5-dimethyloxolan-2-yl)-2-oxopyrimidin-4-yl]hex-5-enamide?
N-[1-(3-fluoro-4-hydroxy-3,5-dimethyloxolan-2-yl)-2-oxopyrimidin-4-yl]hex-5-enamide has a molecular weight of 339.37 g/mol, XLogP of 1.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-fluoro-4-hydroxy-3,5-dimethyloxolan-2-yl)-2-oxopyrimidin-4-yl]hex-5-enamide is sourced from PubChem (CID 123241749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).