3-tert-butyl-7-fluoro-1H-quinazoline-2,4-dione

C12H13FN2O2 — CID 117261624

IUPAC3-tert-butyl-7-fluoro-1H-quinazoline-2,4-dione
SMILESCC(C)(C)n1c(=O)[nH]c2cc(F)ccc2c1=O
InChIInChI=1S/C12H13FN2O2/c1-12(2,3)15-10(16)8-5-4-7(13)6-9(8)14-11(15)17/h4-6H,1-3H3,(H,14,17)
InChIKeyAQUYLDSMLZQYGJ-UHFFFAOYSA-N
MW236.25 g/mol
LogP1.58
Rot. Bonds

About 3-tert-butyl-7-fluoro-1H-quinazoline-2,4-dione

3-tert-butyl-7-fluoro-1H-quinazoline-2,4-dione (PubChem CID 117261624) has the molecular formula C12H13FN2O2 and a molecular weight of 236.25 g/mol. Its IUPAC name is 3-tert-butyl-7-fluoro-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-tert-butyl-7-fluoro-1H-quinazoline-2,4-dione
PubChem CID117261624
Molecular FormulaC12H13FN2O2
Molecular Weight236.25 g/mol
Exact Mass236.10
IUPAC Name3-tert-butyl-7-fluoro-1H-quinazoline-2,4-dione
SMILESCC(C)(C)n1c(=O)[nH]c2cc(F)ccc2c1=O
InChIInChI=1S/C12H13FN2O2/c1-12(2,3)15-10(16)8-5-4-7(13)6-9(8)14-11(15)17/h4-6H,1-3H3,(H,14,17)
InChIKeyAQUYLDSMLZQYGJ-UHFFFAOYSA-N
XLogP1.58
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-7-fluoro-1H-quinazoline-2,4-dione?
The IUPAC name of 3-tert-butyl-7-fluoro-1H-quinazoline-2,4-dione (CID 117261624) is 3-tert-butyl-7-fluoro-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-tert-butyl-7-fluoro-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-tert-butyl-7-fluoro-1H-quinazoline-2,4-dione is CC(C)(C)n1c(=O)[nH]c2cc(F)ccc2c1=O.
What is the InChIKey of 3-tert-butyl-7-fluoro-1H-quinazoline-2,4-dione?
The InChIKey is AQUYLDSMLZQYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O2/c1-12(2,3)15-10(16)8-5-4-7(13)6-9(8)14-11(15)17/h4-6H,1-3H3,(H,14,17).
What are the key properties of 3-tert-butyl-7-fluoro-1H-quinazoline-2,4-dione?
3-tert-butyl-7-fluoro-1H-quinazoline-2,4-dione has a molecular weight of 236.25 g/mol, XLogP of 1.58, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-7-fluoro-1H-quinazoline-2,4-dione is sourced from PubChem (CID 117261624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).