6-bromo-8-(oxan-4-yloxy)-3H-quinazolin-4-one;quinazoline

C21H19BrN4O3 — CID 155339908

IUPAC6-bromo-8-(oxan-4-yloxy)-3H-quinazolin-4-one;quinazoline
SMILESO=c1[nH]cnc2c(OC3CCOCC3)cc(Br)cc12.c1ccc2ncncc2c1
InChIInChI=1S/C13H13BrN2O3.C8H6N2/c14-8-5-10-12(15-7-16-13(10)17)11(6-8)19-9-1-3-18-4-2-9;1-2-4-8-7(3-1)5-9-6-10-8/h5-7,9H,1-4H2,(H,15,16,17);1-6H
InChIKeyOWQWQGGCMMDZHV-UHFFFAOYSA-N
MW455.31 g/mol
LogP3.87
Rot. Bonds2

About 6-bromo-8-(oxan-4-yloxy)-3H-quinazolin-4-one;quinazoline

6-bromo-8-(oxan-4-yloxy)-3H-quinazolin-4-one;quinazoline (PubChem CID 155339908) has the molecular formula C21H19BrN4O3 and a molecular weight of 455.31 g/mol. Its IUPAC name is 6-bromo-8-(oxan-4-yloxy)-3H-quinazolin-4-one;quinazoline.

Molecular Properties

Compound Name6-bromo-8-(oxan-4-yloxy)-3H-quinazolin-4-one;quinazoline
PubChem CID155339908
Molecular FormulaC21H19BrN4O3
Molecular Weight455.31 g/mol
Exact Mass454.06
IUPAC Name6-bromo-8-(oxan-4-yloxy)-3H-quinazolin-4-one;quinazoline
SMILESO=c1[nH]cnc2c(OC3CCOCC3)cc(Br)cc12.c1ccc2ncncc2c1
InChIInChI=1S/C13H13BrN2O3.C8H6N2/c14-8-5-10-12(15-7-16-13(10)17)11(6-8)19-9-1-3-18-4-2-9;1-2-4-8-7(3-1)5-9-6-10-8/h5-7,9H,1-4H2,(H,15,16,17);1-6H
InChIKeyOWQWQGGCMMDZHV-UHFFFAOYSA-N
XLogP3.87
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.31
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-8-(oxan-4-yloxy)-3H-quinazolin-4-one;quinazoline?
The IUPAC name of 6-bromo-8-(oxan-4-yloxy)-3H-quinazolin-4-one;quinazoline (CID 155339908) is 6-bromo-8-(oxan-4-yloxy)-3H-quinazolin-4-one;quinazoline.
What is the SMILES notation for 6-bromo-8-(oxan-4-yloxy)-3H-quinazolin-4-one;quinazoline?
The canonical SMILES for 6-bromo-8-(oxan-4-yloxy)-3H-quinazolin-4-one;quinazoline is O=c1[nH]cnc2c(OC3CCOCC3)cc(Br)cc12.c1ccc2ncncc2c1.
What is the InChIKey of 6-bromo-8-(oxan-4-yloxy)-3H-quinazolin-4-one;quinazoline?
The InChIKey is OWQWQGGCMMDZHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O3.C8H6N2/c14-8-5-10-12(15-7-16-13(10)17)11(6-8)19-9-1-3-18-4-2-9;1-2-4-8-7(3-1)5-9-6-10-8/h5-7,9H,1-4H2,(H,15,16,17);1-6H.
What are the key properties of 6-bromo-8-(oxan-4-yloxy)-3H-quinazolin-4-one;quinazoline?
6-bromo-8-(oxan-4-yloxy)-3H-quinazolin-4-one;quinazoline has a molecular weight of 455.31 g/mol, XLogP of 3.87, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-8-(oxan-4-yloxy)-3H-quinazolin-4-one;quinazoline is sourced from PubChem (CID 155339908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).