5-fluoro-N-octadecyl-2,4-dioxopyrimidine-1-carboxamide

C23H40FN3O3 — CID 3017579

IUPAC5-fluoro-N-octadecyl-2,4-dioxopyrimidine-1-carboxamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)n1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C23H40FN3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-22(29)27-19-20(24)21(28)26-23(27)30/h19H,2-18H2,1H3,(H,25,29)(H,26,28,30)
InChIKeyOMDQEJXMUHBWFZ-UHFFFAOYSA-N
MW425.59 g/mol
LogP5.49
Rot. Bonds17

About 5-fluoro-N-octadecyl-2,4-dioxopyrimidine-1-carboxamide

5-fluoro-N-octadecyl-2,4-dioxopyrimidine-1-carboxamide (PubChem CID 3017579) has the molecular formula C23H40FN3O3 and a molecular weight of 425.59 g/mol. Its IUPAC name is 5-fluoro-N-octadecyl-2,4-dioxopyrimidine-1-carboxamide.

Molecular Properties

Compound Name5-fluoro-N-octadecyl-2,4-dioxopyrimidine-1-carboxamide
PubChem CID3017579
Molecular FormulaC23H40FN3O3
Molecular Weight425.59 g/mol
Exact Mass425.31
IUPAC Name5-fluoro-N-octadecyl-2,4-dioxopyrimidine-1-carboxamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)n1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C23H40FN3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-22(29)27-19-20(24)21(28)26-23(27)30/h19H,2-18H2,1H3,(H,25,29)(H,26,28,30)
InChIKeyOMDQEJXMUHBWFZ-UHFFFAOYSA-N
XLogP5.49
TPSA83.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.59
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-N-octadecyl-2,4-dioxopyrimidine-1-carboxamide?
The IUPAC name of 5-fluoro-N-octadecyl-2,4-dioxopyrimidine-1-carboxamide (CID 3017579) is 5-fluoro-N-octadecyl-2,4-dioxopyrimidine-1-carboxamide.
What is the SMILES notation for 5-fluoro-N-octadecyl-2,4-dioxopyrimidine-1-carboxamide?
The canonical SMILES for 5-fluoro-N-octadecyl-2,4-dioxopyrimidine-1-carboxamide is CCCCCCCCCCCCCCCCCCNC(=O)n1cc(F)c(=O)[nH]c1=O.
What is the InChIKey of 5-fluoro-N-octadecyl-2,4-dioxopyrimidine-1-carboxamide?
The InChIKey is OMDQEJXMUHBWFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40FN3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-22(29)27-19-20(24)21(28)26-23(27)30/h19H,2-18H2,1H3,(H,25,29)(H,26,28,30).
What are the key properties of 5-fluoro-N-octadecyl-2,4-dioxopyrimidine-1-carboxamide?
5-fluoro-N-octadecyl-2,4-dioxopyrimidine-1-carboxamide has a molecular weight of 425.59 g/mol, XLogP of 5.49, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-octadecyl-2,4-dioxopyrimidine-1-carboxamide is sourced from PubChem (CID 3017579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).