(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

C16H24FN3O6 — CID 58537138

IUPAC(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCC(C)(C)OC(=O)NCCCCCC(=O)OCn1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C16H24FN3O6/c1-16(2,3)26-15(24)18-8-6-4-5-7-12(21)25-10-20-9-11(17)13(22)19-14(20)23/h9H,4-8,10H2,1-3H3,(H,18,24)(H,19,22,23)
InChIKeyZTUHJUCDUDDXSI-UHFFFAOYSA-N
MW373.38 g/mol
LogP1.26
Rot. Bonds8

About (5-fluoro-2,4-dioxopyrimidin-1-yl)methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (PubChem CID 58537138) has the molecular formula C16H24FN3O6 and a molecular weight of 373.38 g/mol. Its IUPAC name is (5-fluoro-2,4-dioxopyrimidin-1-yl)methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

Molecular Properties

Compound Name(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
PubChem CID58537138
Molecular FormulaC16H24FN3O6
Molecular Weight373.38 g/mol
Exact Mass373.16
IUPAC Name(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCC(C)(C)OC(=O)NCCCCCC(=O)OCn1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C16H24FN3O6/c1-16(2,3)26-15(24)18-8-6-4-5-7-12(21)25-10-20-9-11(17)13(22)19-14(20)23/h9H,4-8,10H2,1-3H3,(H,18,24)(H,19,22,23)
InChIKeyZTUHJUCDUDDXSI-UHFFFAOYSA-N
XLogP1.26
TPSA119.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.38
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-fluoro-2,4-dioxopyrimidin-1-yl)methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The IUPAC name of (5-fluoro-2,4-dioxopyrimidin-1-yl)methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (CID 58537138) is (5-fluoro-2,4-dioxopyrimidin-1-yl)methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.
What is the SMILES notation for (5-fluoro-2,4-dioxopyrimidin-1-yl)methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The canonical SMILES for (5-fluoro-2,4-dioxopyrimidin-1-yl)methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is CC(C)(C)OC(=O)NCCCCCC(=O)OCn1cc(F)c(=O)[nH]c1=O.
What is the InChIKey of (5-fluoro-2,4-dioxopyrimidin-1-yl)methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The InChIKey is ZTUHJUCDUDDXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FN3O6/c1-16(2,3)26-15(24)18-8-6-4-5-7-12(21)25-10-20-9-11(17)13(22)19-14(20)23/h9H,4-8,10H2,1-3H3,(H,18,24)(H,19,22,23).
What are the key properties of (5-fluoro-2,4-dioxopyrimidin-1-yl)methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate has a molecular weight of 373.38 g/mol, XLogP of 1.26, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-2,4-dioxopyrimidin-1-yl)methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is sourced from PubChem (CID 58537138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).