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

C13H22FN3O2 — CID 58166459

IUPAC4-amino-5-fluoro-1-(octoxymethyl)pyrimidin-2-one
SMILESCCCCCCCCOCn1cc(F)c(N)nc1=O
InChIInChI=1S/C13H22FN3O2/c1-2-3-4-5-6-7-8-19-10-17-9-11(14)12(15)16-13(17)18/h9H,2-8,10H2,1H3,(H2,15,16,18)
InChIKeyVVQJYGAZVQKUPO-UHFFFAOYSA-N
MW271.34 g/mol
LogP2.30
Rot. Bonds9

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

4-amino-5-fluoro-1-(octoxymethyl)pyrimidin-2-one (PubChem CID 58166459) has the molecular formula C13H22FN3O2 and a molecular weight of 271.34 g/mol. Its IUPAC name is 4-amino-5-fluoro-1-(octoxymethyl)pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-5-fluoro-1-(octoxymethyl)pyrimidin-2-one
PubChem CID58166459
Molecular FormulaC13H22FN3O2
Molecular Weight271.34 g/mol
Exact Mass271.17
IUPAC Name4-amino-5-fluoro-1-(octoxymethyl)pyrimidin-2-one
SMILESCCCCCCCCOCn1cc(F)c(N)nc1=O
InChIInChI=1S/C13H22FN3O2/c1-2-3-4-5-6-7-8-19-10-17-9-11(14)12(15)16-13(17)18/h9H,2-8,10H2,1H3,(H2,15,16,18)
InChIKeyVVQJYGAZVQKUPO-UHFFFAOYSA-N
XLogP2.30
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-amino-5-fluoro-1-(octoxymethyl)pyrimidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Hexyl 4-amino-5-fluoro-2-oxopyrimidine-1-carboxylate
CID 69975716
hexyl N-(5-fluoro-1-methyl-2-oxopyrimidin-4-yl)carbamate
CID 142440997

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-fluoro-1-(octoxymethyl)pyrimidin-2-one?
The IUPAC name of 4-amino-5-fluoro-1-(octoxymethyl)pyrimidin-2-one (CID 58166459) is 4-amino-5-fluoro-1-(octoxymethyl)pyrimidin-2-one.
What is the SMILES notation for 4-amino-5-fluoro-1-(octoxymethyl)pyrimidin-2-one?
The canonical SMILES for 4-amino-5-fluoro-1-(octoxymethyl)pyrimidin-2-one is CCCCCCCCOCn1cc(F)c(N)nc1=O.
What is the InChIKey of 4-amino-5-fluoro-1-(octoxymethyl)pyrimidin-2-one?
The InChIKey is VVQJYGAZVQKUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22FN3O2/c1-2-3-4-5-6-7-8-19-10-17-9-11(14)12(15)16-13(17)18/h9H,2-8,10H2,1H3,(H2,15,16,18).
What are the key properties of 4-amino-5-fluoro-1-(octoxymethyl)pyrimidin-2-one?
4-amino-5-fluoro-1-(octoxymethyl)pyrimidin-2-one has a molecular weight of 271.34 g/mol, XLogP of 2.30, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-fluoro-1-(octoxymethyl)pyrimidin-2-one is sourced from PubChem (CID 58166459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).