6-bromo-4-chloro-7-[(3S)-oxolan-3-yl]oxyquinazoline

C12H10BrClN2O2 — CID 169231093

IUPAC6-bromo-4-chloro-7-[(3S)-oxolan-3-yl]oxyquinazoline
SMILESClc1ncnc2cc(O[C@H]3CCOC3)c(Br)cc12
InChIInChI=1S/C12H10BrClN2O2/c13-9-3-8-10(15-6-16-12(8)14)4-11(9)18-7-1-2-17-5-7/h3-4,6-7H,1-2,5H2/t7-/m0/s1
InChIKeyBTRFFOYZBRRDLW-ZETCQYMHSA-N
MW329.58 g/mol
LogP3.21
Rot. Bonds2

About 6-bromo-4-chloro-7-[(3S)-oxolan-3-yl]oxyquinazoline

6-bromo-4-chloro-7-[(3S)-oxolan-3-yl]oxyquinazoline (PubChem CID 169231093) has the molecular formula C12H10BrClN2O2 and a molecular weight of 329.58 g/mol. Its IUPAC name is 6-bromo-4-chloro-7-[(3S)-oxolan-3-yl]oxyquinazoline.

Molecular Properties

Compound Name6-bromo-4-chloro-7-[(3S)-oxolan-3-yl]oxyquinazoline
PubChem CID169231093
Molecular FormulaC12H10BrClN2O2
Molecular Weight329.58 g/mol
Exact Mass327.96
IUPAC Name6-bromo-4-chloro-7-[(3S)-oxolan-3-yl]oxyquinazoline
SMILESClc1ncnc2cc(O[C@H]3CCOC3)c(Br)cc12
InChIInChI=1S/C12H10BrClN2O2/c13-9-3-8-10(15-6-16-12(8)14)4-11(9)18-7-1-2-17-5-7/h3-4,6-7H,1-2,5H2/t7-/m0/s1
InChIKeyBTRFFOYZBRRDLW-ZETCQYMHSA-N
XLogP3.21
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.58
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-chloro-7-[(3S)-oxolan-3-yl]oxyquinazoline?
The IUPAC name of 6-bromo-4-chloro-7-[(3S)-oxolan-3-yl]oxyquinazoline (CID 169231093) is 6-bromo-4-chloro-7-[(3S)-oxolan-3-yl]oxyquinazoline.
What is the SMILES notation for 6-bromo-4-chloro-7-[(3S)-oxolan-3-yl]oxyquinazoline?
The canonical SMILES for 6-bromo-4-chloro-7-[(3S)-oxolan-3-yl]oxyquinazoline is Clc1ncnc2cc(O[C@H]3CCOC3)c(Br)cc12.
What is the InChIKey of 6-bromo-4-chloro-7-[(3S)-oxolan-3-yl]oxyquinazoline?
The InChIKey is BTRFFOYZBRRDLW-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H10BrClN2O2/c13-9-3-8-10(15-6-16-12(8)14)4-11(9)18-7-1-2-17-5-7/h3-4,6-7H,1-2,5H2/t7-/m0/s1.
What are the key properties of 6-bromo-4-chloro-7-[(3S)-oxolan-3-yl]oxyquinazoline?
6-bromo-4-chloro-7-[(3S)-oxolan-3-yl]oxyquinazoline has a molecular weight of 329.58 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-chloro-7-[(3S)-oxolan-3-yl]oxyquinazoline is sourced from PubChem (CID 169231093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).