8-bromo-3,6-dimethyl-2-(oxetan-3-yl)quinazolin-4-one

C13H13BrN2O2 — CID 169154517

IUPAC8-bromo-3,6-dimethyl-2-(oxetan-3-yl)quinazolin-4-one
SMILESCc1cc(Br)c2nc(C3COC3)n(C)c(=O)c2c1
InChIInChI=1S/C13H13BrN2O2/c1-7-3-9-11(10(14)4-7)15-12(8-5-18-6-8)16(2)13(9)17/h3-4,8H,5-6H2,1-2H3
InChIKeyHFSAVZMLMAHHSE-UHFFFAOYSA-N
MW309.16 g/mol
LogP2.12
Rot. Bonds1

About 8-bromo-3,6-dimethyl-2-(oxetan-3-yl)quinazolin-4-one

8-bromo-3,6-dimethyl-2-(oxetan-3-yl)quinazolin-4-one (PubChem CID 169154517) has the molecular formula C13H13BrN2O2 and a molecular weight of 309.16 g/mol. Its IUPAC name is 8-bromo-3,6-dimethyl-2-(oxetan-3-yl)quinazolin-4-one.

Molecular Properties

Compound Name8-bromo-3,6-dimethyl-2-(oxetan-3-yl)quinazolin-4-one
PubChem CID169154517
Molecular FormulaC13H13BrN2O2
Molecular Weight309.16 g/mol
Exact Mass308.02
IUPAC Name8-bromo-3,6-dimethyl-2-(oxetan-3-yl)quinazolin-4-one
SMILESCc1cc(Br)c2nc(C3COC3)n(C)c(=O)c2c1
InChIInChI=1S/C13H13BrN2O2/c1-7-3-9-11(10(14)4-7)15-12(8-5-18-6-8)16(2)13(9)17/h3-4,8H,5-6H2,1-2H3
InChIKeyHFSAVZMLMAHHSE-UHFFFAOYSA-N
XLogP2.12
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-3,6-dimethyl-2-(oxetan-3-yl)quinazolin-4-one?
The IUPAC name of 8-bromo-3,6-dimethyl-2-(oxetan-3-yl)quinazolin-4-one (CID 169154517) is 8-bromo-3,6-dimethyl-2-(oxetan-3-yl)quinazolin-4-one.
What is the SMILES notation for 8-bromo-3,6-dimethyl-2-(oxetan-3-yl)quinazolin-4-one?
The canonical SMILES for 8-bromo-3,6-dimethyl-2-(oxetan-3-yl)quinazolin-4-one is Cc1cc(Br)c2nc(C3COC3)n(C)c(=O)c2c1.
What is the InChIKey of 8-bromo-3,6-dimethyl-2-(oxetan-3-yl)quinazolin-4-one?
The InChIKey is HFSAVZMLMAHHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2/c1-7-3-9-11(10(14)4-7)15-12(8-5-18-6-8)16(2)13(9)17/h3-4,8H,5-6H2,1-2H3.
What are the key properties of 8-bromo-3,6-dimethyl-2-(oxetan-3-yl)quinazolin-4-one?
8-bromo-3,6-dimethyl-2-(oxetan-3-yl)quinazolin-4-one has a molecular weight of 309.16 g/mol, XLogP of 2.12, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-3,6-dimethyl-2-(oxetan-3-yl)quinazolin-4-one is sourced from PubChem (CID 169154517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).