3-(2,2-dimethylpropyl)-5-fluoro-1H-quinazoline-2,4-dione

C13H15FN2O2 — CID 117261046

IUPAC3-(2,2-dimethylpropyl)-5-fluoro-1H-quinazoline-2,4-dione
SMILESCC(C)(C)Cn1c(=O)[nH]c2cccc(F)c2c1=O
InChIInChI=1S/C13H15FN2O2/c1-13(2,3)7-16-11(17)10-8(14)5-4-6-9(10)15-12(16)18/h4-6H,7H2,1-3H3,(H,15,18)
InChIKeyLAJOVPHVSZVMFG-UHFFFAOYSA-N
MW250.27 g/mol
LogP1.88
Rot. Bonds1

About 3-(2,2-dimethylpropyl)-5-fluoro-1H-quinazoline-2,4-dione

3-(2,2-dimethylpropyl)-5-fluoro-1H-quinazoline-2,4-dione (PubChem CID 117261046) has the molecular formula C13H15FN2O2 and a molecular weight of 250.27 g/mol. Its IUPAC name is 3-(2,2-dimethylpropyl)-5-fluoro-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-(2,2-dimethylpropyl)-5-fluoro-1H-quinazoline-2,4-dione
PubChem CID117261046
Molecular FormulaC13H15FN2O2
Molecular Weight250.27 g/mol
Exact Mass250.11
IUPAC Name3-(2,2-dimethylpropyl)-5-fluoro-1H-quinazoline-2,4-dione
SMILESCC(C)(C)Cn1c(=O)[nH]c2cccc(F)c2c1=O
InChIInChI=1S/C13H15FN2O2/c1-13(2,3)7-16-11(17)10-8(14)5-4-6-9(10)15-12(16)18/h4-6H,7H2,1-3H3,(H,15,18)
InChIKeyLAJOVPHVSZVMFG-UHFFFAOYSA-N
XLogP1.88
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropyl)-5-fluoro-1H-quinazoline-2,4-dione?
The IUPAC name of 3-(2,2-dimethylpropyl)-5-fluoro-1H-quinazoline-2,4-dione (CID 117261046) is 3-(2,2-dimethylpropyl)-5-fluoro-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-(2,2-dimethylpropyl)-5-fluoro-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-(2,2-dimethylpropyl)-5-fluoro-1H-quinazoline-2,4-dione is CC(C)(C)Cn1c(=O)[nH]c2cccc(F)c2c1=O.
What is the InChIKey of 3-(2,2-dimethylpropyl)-5-fluoro-1H-quinazoline-2,4-dione?
The InChIKey is LAJOVPHVSZVMFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O2/c1-13(2,3)7-16-11(17)10-8(14)5-4-6-9(10)15-12(16)18/h4-6H,7H2,1-3H3,(H,15,18).
What are the key properties of 3-(2,2-dimethylpropyl)-5-fluoro-1H-quinazoline-2,4-dione?
3-(2,2-dimethylpropyl)-5-fluoro-1H-quinazoline-2,4-dione has a molecular weight of 250.27 g/mol, XLogP of 1.88, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropyl)-5-fluoro-1H-quinazoline-2,4-dione is sourced from PubChem (CID 117261046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).