4-amino-5-fluoro-1-(4-iodobutyl)pyrimidin-2-one

C8H11FIN3O — CID 58166461

IUPAC4-amino-5-fluoro-1-(4-iodobutyl)pyrimidin-2-one
SMILESNc1nc(=O)n(CCCCI)cc1F
InChIInChI=1S/C8H11FIN3O/c9-6-5-13(4-2-1-3-10)8(14)12-7(6)11/h5H,1-4H2,(H2,11,12,14)
InChIKeyKBZKLSQILUHYHN-UHFFFAOYSA-N
MW311.10 g/mol
LogP1.18
Rot. Bonds4

About 4-amino-5-fluoro-1-(4-iodobutyl)pyrimidin-2-one

4-amino-5-fluoro-1-(4-iodobutyl)pyrimidin-2-one (PubChem CID 58166461) has the molecular formula C8H11FIN3O and a molecular weight of 311.10 g/mol. Its IUPAC name is 4-amino-5-fluoro-1-(4-iodobutyl)pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-5-fluoro-1-(4-iodobutyl)pyrimidin-2-one
PubChem CID58166461
Molecular FormulaC8H11FIN3O
Molecular Weight311.10 g/mol
Exact Mass310.99
IUPAC Name4-amino-5-fluoro-1-(4-iodobutyl)pyrimidin-2-one
SMILESNc1nc(=O)n(CCCCI)cc1F
InChIInChI=1S/C8H11FIN3O/c9-6-5-13(4-2-1-3-10)8(14)12-7(6)11/h5H,1-4H2,(H2,11,12,14)
InChIKeyKBZKLSQILUHYHN-UHFFFAOYSA-N
XLogP1.18
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.10
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-fluoro-1-(4-iodobutyl)pyrimidin-2-one?
The IUPAC name of 4-amino-5-fluoro-1-(4-iodobutyl)pyrimidin-2-one (CID 58166461) is 4-amino-5-fluoro-1-(4-iodobutyl)pyrimidin-2-one.
What is the SMILES notation for 4-amino-5-fluoro-1-(4-iodobutyl)pyrimidin-2-one?
The canonical SMILES for 4-amino-5-fluoro-1-(4-iodobutyl)pyrimidin-2-one is Nc1nc(=O)n(CCCCI)cc1F.
What is the InChIKey of 4-amino-5-fluoro-1-(4-iodobutyl)pyrimidin-2-one?
The InChIKey is KBZKLSQILUHYHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11FIN3O/c9-6-5-13(4-2-1-3-10)8(14)12-7(6)11/h5H,1-4H2,(H2,11,12,14).
What are the key properties of 4-amino-5-fluoro-1-(4-iodobutyl)pyrimidin-2-one?
4-amino-5-fluoro-1-(4-iodobutyl)pyrimidin-2-one has a molecular weight of 311.10 g/mol, XLogP of 1.18, 4 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-(4-iodobutyl)pyrimidin-2-one is sourced from PubChem (CID 58166461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).