6-(5-fluoro-2-hydroxy-6-oxo-1,2-dihydropyrimidin-3-yl)hexyl 2-methylprop-2-enoate

C14H21FN2O4 — CID 166946379

IUPAC6-(5-fluoro-2-hydroxy-6-oxo-1,2-dihydropyrimidin-3-yl)hexyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCN1C=C(F)C(=O)NC1O
InChIInChI=1S/C14H21FN2O4/c1-10(2)13(19)21-8-6-4-3-5-7-17-9-11(15)12(18)16-14(17)20/h9,14,20H,1,3-8H2,2H3,(H,16,18)
InChIKeyVYOUJCNIYGLZDZ-UHFFFAOYSA-N
MW300.33 g/mol
LogP1.18
Rot. Bonds8

About 6-(5-fluoro-2-hydroxy-6-oxo-1,2-dihydropyrimidin-3-yl)hexyl 2-methylprop-2-enoate

6-(5-fluoro-2-hydroxy-6-oxo-1,2-dihydropyrimidin-3-yl)hexyl 2-methylprop-2-enoate (PubChem CID 166946379) has the molecular formula C14H21FN2O4 and a molecular weight of 300.33 g/mol. Its IUPAC name is 6-(5-fluoro-2-hydroxy-6-oxo-1,2-dihydropyrimidin-3-yl)hexyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name6-(5-fluoro-2-hydroxy-6-oxo-1,2-dihydropyrimidin-3-yl)hexyl 2-methylprop-2-enoate
PubChem CID166946379
Molecular FormulaC14H21FN2O4
Molecular Weight300.33 g/mol
Exact Mass300.15
IUPAC Name6-(5-fluoro-2-hydroxy-6-oxo-1,2-dihydropyrimidin-3-yl)hexyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCN1C=C(F)C(=O)NC1O
InChIInChI=1S/C14H21FN2O4/c1-10(2)13(19)21-8-6-4-3-5-7-17-9-11(15)12(18)16-14(17)20/h9,14,20H,1,3-8H2,2H3,(H,16,18)
InChIKeyVYOUJCNIYGLZDZ-UHFFFAOYSA-N
XLogP1.18
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.33
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(5-fluoro-2-hydroxy-6-oxo-1,2-dihydropyrimidin-3-yl)hexyl 2-methylprop-2-enoate?
The IUPAC name of 6-(5-fluoro-2-hydroxy-6-oxo-1,2-dihydropyrimidin-3-yl)hexyl 2-methylprop-2-enoate (CID 166946379) is 6-(5-fluoro-2-hydroxy-6-oxo-1,2-dihydropyrimidin-3-yl)hexyl 2-methylprop-2-enoate.
What is the SMILES notation for 6-(5-fluoro-2-hydroxy-6-oxo-1,2-dihydropyrimidin-3-yl)hexyl 2-methylprop-2-enoate?
The canonical SMILES for 6-(5-fluoro-2-hydroxy-6-oxo-1,2-dihydropyrimidin-3-yl)hexyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCCN1C=C(F)C(=O)NC1O.
What is the InChIKey of 6-(5-fluoro-2-hydroxy-6-oxo-1,2-dihydropyrimidin-3-yl)hexyl 2-methylprop-2-enoate?
The InChIKey is VYOUJCNIYGLZDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2O4/c1-10(2)13(19)21-8-6-4-3-5-7-17-9-11(15)12(18)16-14(17)20/h9,14,20H,1,3-8H2,2H3,(H,16,18).
What are the key properties of 6-(5-fluoro-2-hydroxy-6-oxo-1,2-dihydropyrimidin-3-yl)hexyl 2-methylprop-2-enoate?
6-(5-fluoro-2-hydroxy-6-oxo-1,2-dihydropyrimidin-3-yl)hexyl 2-methylprop-2-enoate has a molecular weight of 300.33 g/mol, XLogP of 1.18, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-fluoro-2-hydroxy-6-oxo-1,2-dihydropyrimidin-3-yl)hexyl 2-methylprop-2-enoate is sourced from PubChem (CID 166946379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).