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

C12H14N2O3 — CID 117261629

IUPAC3-tert-butyl-7-hydroxy-1H-quinazoline-2,4-dione
SMILESCC(C)(C)n1c(=O)[nH]c2cc(O)ccc2c1=O
InChIInChI=1S/C12H14N2O3/c1-12(2,3)14-10(16)8-5-4-7(15)6-9(8)13-11(14)17/h4-6,15H,1-3H3,(H,13,17)
InChIKeyGQZSQIFLTQEYTF-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.15
Rot. Bonds

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

3-tert-butyl-7-hydroxy-1H-quinazoline-2,4-dione (PubChem CID 117261629) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 3-tert-butyl-7-hydroxy-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-tert-butyl-7-hydroxy-1H-quinazoline-2,4-dione
PubChem CID117261629
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name3-tert-butyl-7-hydroxy-1H-quinazoline-2,4-dione
SMILESCC(C)(C)n1c(=O)[nH]c2cc(O)ccc2c1=O
InChIInChI=1S/C12H14N2O3/c1-12(2,3)14-10(16)8-5-4-7(15)6-9(8)13-11(14)17/h4-6,15H,1-3H3,(H,13,17)
InChIKeyGQZSQIFLTQEYTF-UHFFFAOYSA-N
XLogP1.15
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-7-hydroxy-1H-quinazoline-2,4-dione?
The IUPAC name of 3-tert-butyl-7-hydroxy-1H-quinazoline-2,4-dione (CID 117261629) is 3-tert-butyl-7-hydroxy-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-tert-butyl-7-hydroxy-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-tert-butyl-7-hydroxy-1H-quinazoline-2,4-dione is CC(C)(C)n1c(=O)[nH]c2cc(O)ccc2c1=O.
What is the InChIKey of 3-tert-butyl-7-hydroxy-1H-quinazoline-2,4-dione?
The InChIKey is GQZSQIFLTQEYTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-12(2,3)14-10(16)8-5-4-7(15)6-9(8)13-11(14)17/h4-6,15H,1-3H3,(H,13,17).
What are the key properties of 3-tert-butyl-7-hydroxy-1H-quinazoline-2,4-dione?
3-tert-butyl-7-hydroxy-1H-quinazoline-2,4-dione has a molecular weight of 234.25 g/mol, XLogP of 1.15, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-7-hydroxy-1H-quinazoline-2,4-dione is sourced from PubChem (CID 117261629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).