4-amino-5-fluoro-1-pentadecan-8-ylpyrimidin-2-one

C19H34FN3O — CID 139519591

IUPAC4-amino-5-fluoro-1-pentadecan-8-ylpyrimidin-2-one
SMILESCCCCCCCC(CCCCCCC)n1cc(F)c(N)nc1=O
InChIInChI=1S/C19H34FN3O/c1-3-5-7-9-11-13-16(14-12-10-8-6-4-2)23-15-17(20)18(21)22-19(23)24/h15-16H,3-14H2,1-2H3,(H2,21,22,24)
InChIKeySTTTVXJKKWSKHN-UHFFFAOYSA-N
MW339.50 g/mol
LogP5.23
Rot. Bonds13

About 4-amino-5-fluoro-1-pentadecan-8-ylpyrimidin-2-one

4-amino-5-fluoro-1-pentadecan-8-ylpyrimidin-2-one (PubChem CID 139519591) has the molecular formula C19H34FN3O and a molecular weight of 339.50 g/mol. Its IUPAC name is 4-amino-5-fluoro-1-pentadecan-8-ylpyrimidin-2-one.

Molecular Properties

Compound Name4-amino-5-fluoro-1-pentadecan-8-ylpyrimidin-2-one
PubChem CID139519591
Molecular FormulaC19H34FN3O
Molecular Weight339.50 g/mol
Exact Mass339.27
IUPAC Name4-amino-5-fluoro-1-pentadecan-8-ylpyrimidin-2-one
SMILESCCCCCCCC(CCCCCCC)n1cc(F)c(N)nc1=O
InChIInChI=1S/C19H34FN3O/c1-3-5-7-9-11-13-16(14-12-10-8-6-4-2)23-15-17(20)18(21)22-19(23)24/h15-16H,3-14H2,1-2H3,(H2,21,22,24)
InChIKeySTTTVXJKKWSKHN-UHFFFAOYSA-N
XLogP5.23
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.50
LogP ≤ 55.23
H-Bond Donors ≤ 51
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 4-amino-5-fluoro-1-pentadecan-8-ylpyrimidin-2-one?
The IUPAC name of 4-amino-5-fluoro-1-pentadecan-8-ylpyrimidin-2-one (CID 139519591) is 4-amino-5-fluoro-1-pentadecan-8-ylpyrimidin-2-one.
What is the SMILES notation for 4-amino-5-fluoro-1-pentadecan-8-ylpyrimidin-2-one?
The canonical SMILES for 4-amino-5-fluoro-1-pentadecan-8-ylpyrimidin-2-one is CCCCCCCC(CCCCCCC)n1cc(F)c(N)nc1=O.
What is the InChIKey of 4-amino-5-fluoro-1-pentadecan-8-ylpyrimidin-2-one?
The InChIKey is STTTVXJKKWSKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34FN3O/c1-3-5-7-9-11-13-16(14-12-10-8-6-4-2)23-15-17(20)18(21)22-19(23)24/h15-16H,3-14H2,1-2H3,(H2,21,22,24).
What are the key properties of 4-amino-5-fluoro-1-pentadecan-8-ylpyrimidin-2-one?
4-amino-5-fluoro-1-pentadecan-8-ylpyrimidin-2-one has a molecular weight of 339.50 g/mol, XLogP of 5.23, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-fluoro-1-pentadecan-8-ylpyrimidin-2-one is sourced from PubChem (CID 139519591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).