2-(aminomethyl)-5-fluoro-1H-pyrimidine-4,6-dione

C5H6FN3O2 — CID 80551003

IUPAC2-(aminomethyl)-5-fluoro-1H-pyrimidine-4,6-dione
SMILESNCC1=NC(=O)C(F)C(=O)N1
InChIInChI=1S/C5H6FN3O2/c6-3-4(10)8-2(1-7)9-5(3)11/h3H,1,7H2,(H,8,9,10,11)
InChIKeyIASQSRKCIMGSCC-UHFFFAOYSA-N
MW159.12 g/mol
LogP-1.66
Rot. Bonds1

About 2-(aminomethyl)-5-fluoro-1H-pyrimidine-4,6-dione

2-(aminomethyl)-5-fluoro-1H-pyrimidine-4,6-dione (PubChem CID 80551003) has the molecular formula C5H6FN3O2 and a molecular weight of 159.12 g/mol. Its IUPAC name is 2-(aminomethyl)-5-fluoro-1H-pyrimidine-4,6-dione.

Molecular Properties

Compound Name2-(aminomethyl)-5-fluoro-1H-pyrimidine-4,6-dione
PubChem CID80551003
Molecular FormulaC5H6FN3O2
Molecular Weight159.12 g/mol
Exact Mass159.04
IUPAC Name2-(aminomethyl)-5-fluoro-1H-pyrimidine-4,6-dione
SMILESNCC1=NC(=O)C(F)C(=O)N1
InChIInChI=1S/C5H6FN3O2/c6-3-4(10)8-2(1-7)9-5(3)11/h3H,1,7H2,(H,8,9,10,11)
InChIKeyIASQSRKCIMGSCC-UHFFFAOYSA-N
XLogP-1.66
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.12
LogP ≤ 5-1.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-5-fluoro-1H-pyrimidine-4,6-dione?
The IUPAC name of 2-(aminomethyl)-5-fluoro-1H-pyrimidine-4,6-dione (CID 80551003) is 2-(aminomethyl)-5-fluoro-1H-pyrimidine-4,6-dione.
What is the SMILES notation for 2-(aminomethyl)-5-fluoro-1H-pyrimidine-4,6-dione?
The canonical SMILES for 2-(aminomethyl)-5-fluoro-1H-pyrimidine-4,6-dione is NCC1=NC(=O)C(F)C(=O)N1.
What is the InChIKey of 2-(aminomethyl)-5-fluoro-1H-pyrimidine-4,6-dione?
The InChIKey is IASQSRKCIMGSCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6FN3O2/c6-3-4(10)8-2(1-7)9-5(3)11/h3H,1,7H2,(H,8,9,10,11).
What are the key properties of 2-(aminomethyl)-5-fluoro-1H-pyrimidine-4,6-dione?
2-(aminomethyl)-5-fluoro-1H-pyrimidine-4,6-dione has a molecular weight of 159.12 g/mol, XLogP of -1.66, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-5-fluoro-1H-pyrimidine-4,6-dione is sourced from PubChem (CID 80551003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).