6-bromo-2-(chloromethyl)-4-(oxolan-3-ylmethoxy)quinazoline

C14H14BrClN2O2 — CID 118058555

IUPAC6-bromo-2-(chloromethyl)-4-(oxolan-3-ylmethoxy)quinazoline
SMILESClCc1nc(OCC2CCOC2)c2cc(Br)ccc2n1
InChIInChI=1S/C14H14BrClN2O2/c15-10-1-2-12-11(5-10)14(18-13(6-16)17-12)20-8-9-3-4-19-7-9/h1-2,5,9H,3-4,6-8H2
InChIKeyHZDVXJIETZKEGE-UHFFFAOYSA-N
MW357.64 g/mol
LogP3.55
Rot. Bonds4

About 6-bromo-2-(chloromethyl)-4-(oxolan-3-ylmethoxy)quinazoline

6-bromo-2-(chloromethyl)-4-(oxolan-3-ylmethoxy)quinazoline (PubChem CID 118058555) has the molecular formula C14H14BrClN2O2 and a molecular weight of 357.64 g/mol. Its IUPAC name is 6-bromo-2-(chloromethyl)-4-(oxolan-3-ylmethoxy)quinazoline.

Molecular Properties

Compound Name6-bromo-2-(chloromethyl)-4-(oxolan-3-ylmethoxy)quinazoline
PubChem CID118058555
Molecular FormulaC14H14BrClN2O2
Molecular Weight357.64 g/mol
Exact Mass355.99
IUPAC Name6-bromo-2-(chloromethyl)-4-(oxolan-3-ylmethoxy)quinazoline
SMILESClCc1nc(OCC2CCOC2)c2cc(Br)ccc2n1
InChIInChI=1S/C14H14BrClN2O2/c15-10-1-2-12-11(5-10)14(18-13(6-16)17-12)20-8-9-3-4-19-7-9/h1-2,5,9H,3-4,6-8H2
InChIKeyHZDVXJIETZKEGE-UHFFFAOYSA-N
XLogP3.55
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.64
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(chloromethyl)-4-(oxolan-3-ylmethoxy)quinazoline?
The IUPAC name of 6-bromo-2-(chloromethyl)-4-(oxolan-3-ylmethoxy)quinazoline (CID 118058555) is 6-bromo-2-(chloromethyl)-4-(oxolan-3-ylmethoxy)quinazoline.
What is the SMILES notation for 6-bromo-2-(chloromethyl)-4-(oxolan-3-ylmethoxy)quinazoline?
The canonical SMILES for 6-bromo-2-(chloromethyl)-4-(oxolan-3-ylmethoxy)quinazoline is ClCc1nc(OCC2CCOC2)c2cc(Br)ccc2n1.
What is the InChIKey of 6-bromo-2-(chloromethyl)-4-(oxolan-3-ylmethoxy)quinazoline?
The InChIKey is HZDVXJIETZKEGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrClN2O2/c15-10-1-2-12-11(5-10)14(18-13(6-16)17-12)20-8-9-3-4-19-7-9/h1-2,5,9H,3-4,6-8H2.
What are the key properties of 6-bromo-2-(chloromethyl)-4-(oxolan-3-ylmethoxy)quinazoline?
6-bromo-2-(chloromethyl)-4-(oxolan-3-ylmethoxy)quinazoline has a molecular weight of 357.64 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(chloromethyl)-4-(oxolan-3-ylmethoxy)quinazoline is sourced from PubChem (CID 118058555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).