[5-[5-fluoro-4-(octadecoxycarbonylamino)-2-oxopyrimidin-1-yl]-2,4-dimethyloxolan-3-yl] acetate

C31H52FN3O6 — CID 91477520

IUPAC[5-[5-fluoro-4-(octadecoxycarbonylamino)-2-oxopyrimidin-1-yl]-2,4-dimethyloxolan-3-yl] acetate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)Nc1nc(=O)n(C2OC(C)C(OC(C)=O)C2C)cc1F
InChIInChI=1S/C31H52FN3O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-39-31(38)34-28-26(32)22-35(30(37)33-28)29-23(2)27(24(3)40-29)41-25(4)36/h22-24,27,29H,5-21H2,1-4H3,(H,33,34,37,38)
InChIKeyZUXBAWPQFYXOAM-UHFFFAOYSA-N
MW581.77 g/mol
LogP7.68
Rot. Bonds20

About [5-[5-fluoro-4-(octadecoxycarbonylamino)-2-oxopyrimidin-1-yl]-2,4-dimethyloxolan-3-yl] acetate

[5-[5-fluoro-4-(octadecoxycarbonylamino)-2-oxopyrimidin-1-yl]-2,4-dimethyloxolan-3-yl] acetate (PubChem CID 91477520) has the molecular formula C31H52FN3O6 and a molecular weight of 581.77 g/mol. Its IUPAC name is [5-[5-fluoro-4-(octadecoxycarbonylamino)-2-oxopyrimidin-1-yl]-2,4-dimethyloxolan-3-yl] acetate.

Molecular Properties

Compound Name[5-[5-fluoro-4-(octadecoxycarbonylamino)-2-oxopyrimidin-1-yl]-2,4-dimethyloxolan-3-yl] acetate
PubChem CID91477520
Molecular FormulaC31H52FN3O6
Molecular Weight581.77 g/mol
Exact Mass581.38
IUPAC Name[5-[5-fluoro-4-(octadecoxycarbonylamino)-2-oxopyrimidin-1-yl]-2,4-dimethyloxolan-3-yl] acetate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)Nc1nc(=O)n(C2OC(C)C(OC(C)=O)C2C)cc1F
InChIInChI=1S/C31H52FN3O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-39-31(38)34-28-26(32)22-35(30(37)33-28)29-23(2)27(24(3)40-29)41-25(4)36/h22-24,27,29H,5-21H2,1-4H3,(H,33,34,37,38)
InChIKeyZUXBAWPQFYXOAM-UHFFFAOYSA-N
XLogP7.68
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.77
LogP ≤ 57.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[5-fluoro-4-(octadecoxycarbonylamino)-2-oxopyrimidin-1-yl]-2,4-dimethyloxolan-3-yl] acetate?
The IUPAC name of [5-[5-fluoro-4-(octadecoxycarbonylamino)-2-oxopyrimidin-1-yl]-2,4-dimethyloxolan-3-yl] acetate (CID 91477520) is [5-[5-fluoro-4-(octadecoxycarbonylamino)-2-oxopyrimidin-1-yl]-2,4-dimethyloxolan-3-yl] acetate.
What is the SMILES notation for [5-[5-fluoro-4-(octadecoxycarbonylamino)-2-oxopyrimidin-1-yl]-2,4-dimethyloxolan-3-yl] acetate?
The canonical SMILES for [5-[5-fluoro-4-(octadecoxycarbonylamino)-2-oxopyrimidin-1-yl]-2,4-dimethyloxolan-3-yl] acetate is CCCCCCCCCCCCCCCCCCOC(=O)Nc1nc(=O)n(C2OC(C)C(OC(C)=O)C2C)cc1F.
What is the InChIKey of [5-[5-fluoro-4-(octadecoxycarbonylamino)-2-oxopyrimidin-1-yl]-2,4-dimethyloxolan-3-yl] acetate?
The InChIKey is ZUXBAWPQFYXOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H52FN3O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-39-31(38)34-28-26(32)22-35(30(37)33-28)29-23(2)27(24(3)40-29)41-25(4)36/h22-24,27,29H,5-21H2,1-4H3,(H,33,34,37,38).
What are the key properties of [5-[5-fluoro-4-(octadecoxycarbonylamino)-2-oxopyrimidin-1-yl]-2,4-dimethyloxolan-3-yl] acetate?
[5-[5-fluoro-4-(octadecoxycarbonylamino)-2-oxopyrimidin-1-yl]-2,4-dimethyloxolan-3-yl] acetate has a molecular weight of 581.77 g/mol, XLogP of 7.68, 20 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[5-fluoro-4-(octadecoxycarbonylamino)-2-oxopyrimidin-1-yl]-2,4-dimethyloxolan-3-yl] acetate is sourced from PubChem (CID 91477520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).