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

C9H14FN3O2 — CID 80550724

IUPAC2-(1-amino-2,2-dimethylpropyl)-5-fluoro-1H-pyrimidine-4,6-dione
SMILESCC(C)(C)C(N)C1=NC(=O)C(F)C(=O)N1
InChIInChI=1S/C9H14FN3O2/c1-9(2,3)5(11)6-12-7(14)4(10)8(15)13-6/h4-5H,11H2,1-3H3,(H,12,13,14,15)
InChIKeyTULQBYZJCHQAOD-UHFFFAOYSA-N
MW215.23 g/mol
LogP-0.25
Rot. Bonds1

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

2-(1-amino-2,2-dimethylpropyl)-5-fluoro-1H-pyrimidine-4,6-dione (PubChem CID 80550724) has the molecular formula C9H14FN3O2 and a molecular weight of 215.23 g/mol. Its IUPAC name is 2-(1-amino-2,2-dimethylpropyl)-5-fluoro-1H-pyrimidine-4,6-dione.

Molecular Properties

Compound Name2-(1-amino-2,2-dimethylpropyl)-5-fluoro-1H-pyrimidine-4,6-dione
PubChem CID80550724
Molecular FormulaC9H14FN3O2
Molecular Weight215.23 g/mol
Exact Mass215.11
IUPAC Name2-(1-amino-2,2-dimethylpropyl)-5-fluoro-1H-pyrimidine-4,6-dione
SMILESCC(C)(C)C(N)C1=NC(=O)C(F)C(=O)N1
InChIInChI=1S/C9H14FN3O2/c1-9(2,3)5(11)6-12-7(14)4(10)8(15)13-6/h4-5H,11H2,1-3H3,(H,12,13,14,15)
InChIKeyTULQBYZJCHQAOD-UHFFFAOYSA-N
XLogP-0.25
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.23
LogP ≤ 5-0.25
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-(1-amino-2,2-dimethylpropyl)-5-fluoro-1H-pyrimidine-4,6-dione?
The IUPAC name of 2-(1-amino-2,2-dimethylpropyl)-5-fluoro-1H-pyrimidine-4,6-dione (CID 80550724) is 2-(1-amino-2,2-dimethylpropyl)-5-fluoro-1H-pyrimidine-4,6-dione.
What is the SMILES notation for 2-(1-amino-2,2-dimethylpropyl)-5-fluoro-1H-pyrimidine-4,6-dione?
The canonical SMILES for 2-(1-amino-2,2-dimethylpropyl)-5-fluoro-1H-pyrimidine-4,6-dione is CC(C)(C)C(N)C1=NC(=O)C(F)C(=O)N1.
What is the InChIKey of 2-(1-amino-2,2-dimethylpropyl)-5-fluoro-1H-pyrimidine-4,6-dione?
The InChIKey is TULQBYZJCHQAOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14FN3O2/c1-9(2,3)5(11)6-12-7(14)4(10)8(15)13-6/h4-5H,11H2,1-3H3,(H,12,13,14,15).
What are the key properties of 2-(1-amino-2,2-dimethylpropyl)-5-fluoro-1H-pyrimidine-4,6-dione?
2-(1-amino-2,2-dimethylpropyl)-5-fluoro-1H-pyrimidine-4,6-dione has a molecular weight of 215.23 g/mol, XLogP of -0.25, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-amino-2,2-dimethylpropyl)-5-fluoro-1H-pyrimidine-4,6-dione is sourced from PubChem (CID 80550724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).