pentyl 4-amino-5-fluoro-2-oxopyrimidine-1-carboperoxoate

C10H14FN3O4 — CID 175013893

IUPACpentyl 4-amino-5-fluoro-2-oxopyrimidine-1-carboperoxoate
SMILESCCCCCOOC(=O)n1cc(F)c(N)nc1=O
InChIInChI=1S/C10H14FN3O4/c1-2-3-4-5-17-18-10(16)14-6-7(11)8(12)13-9(14)15/h6H,2-5H2,1H3,(H2,12,13,15)
InChIKeyUDCSHNAGROZVPI-UHFFFAOYSA-N
MW259.24 g/mol
LogP1.07
Rot. Bonds5

About pentyl 4-amino-5-fluoro-2-oxopyrimidine-1-carboperoxoate

pentyl 4-amino-5-fluoro-2-oxopyrimidine-1-carboperoxoate (PubChem CID 175013893) has the molecular formula C10H14FN3O4 and a molecular weight of 259.24 g/mol. Its IUPAC name is pentyl 4-amino-5-fluoro-2-oxopyrimidine-1-carboperoxoate.

Molecular Properties

Compound Namepentyl 4-amino-5-fluoro-2-oxopyrimidine-1-carboperoxoate
PubChem CID175013893
Molecular FormulaC10H14FN3O4
Molecular Weight259.24 g/mol
Exact Mass259.10
IUPAC Namepentyl 4-amino-5-fluoro-2-oxopyrimidine-1-carboperoxoate
SMILESCCCCCOOC(=O)n1cc(F)c(N)nc1=O
InChIInChI=1S/C10H14FN3O4/c1-2-3-4-5-17-18-10(16)14-6-7(11)8(12)13-9(14)15/h6H,2-5H2,1H3,(H2,12,13,15)
InChIKeyUDCSHNAGROZVPI-UHFFFAOYSA-N
XLogP1.07
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.24
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

isopropyl 4-amino-5-fluoro-2-oxopyrimidine-1(2H)-carboxylate
CID 58138312
ethyl 4-amino-5-fluoro-2-oxopyrimidine-1(2H)-carboxylate
CID 58138315
2-Methoxyethyl 4-amino-5-fluoro-2-oxopyrimidine-1-carboxylate
CID 58138320
Pentyl 4-amino-5-fluoro-2-oxopyrimidine-1-carboxylate
CID 58138326
Cyclopentyl 4-amino-5-fluoro-2-oxopyrimidine-1-carboxylate
CID 58138327
Hexyl 4-amino-5-fluoro-2-oxopyrimidine-1-carboxylate
CID 69975716

Frequently Asked Questions

What is the IUPAC name of pentyl 4-amino-5-fluoro-2-oxopyrimidine-1-carboperoxoate?
The IUPAC name of pentyl 4-amino-5-fluoro-2-oxopyrimidine-1-carboperoxoate (CID 175013893) is pentyl 4-amino-5-fluoro-2-oxopyrimidine-1-carboperoxoate.
What is the SMILES notation for pentyl 4-amino-5-fluoro-2-oxopyrimidine-1-carboperoxoate?
The canonical SMILES for pentyl 4-amino-5-fluoro-2-oxopyrimidine-1-carboperoxoate is CCCCCOOC(=O)n1cc(F)c(N)nc1=O.
What is the InChIKey of pentyl 4-amino-5-fluoro-2-oxopyrimidine-1-carboperoxoate?
The InChIKey is UDCSHNAGROZVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14FN3O4/c1-2-3-4-5-17-18-10(16)14-6-7(11)8(12)13-9(14)15/h6H,2-5H2,1H3,(H2,12,13,15).
What are the key properties of pentyl 4-amino-5-fluoro-2-oxopyrimidine-1-carboperoxoate?
pentyl 4-amino-5-fluoro-2-oxopyrimidine-1-carboperoxoate has a molecular weight of 259.24 g/mol, XLogP of 1.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 4-amino-5-fluoro-2-oxopyrimidine-1-carboperoxoate is sourced from PubChem (CID 175013893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).