8-bromo-2-chloroquinazolin-4-amine;8-bromo-2,4-dichloroquinazoline;oxolane

C20H16Br2Cl3N5O — CID 159859261

IUPAC8-bromo-2-chloroquinazolin-4-amine;8-bromo-2,4-dichloroquinazoline;oxolane
SMILESC1CCOC1.Clc1nc(Cl)c2cccc(Br)c2n1.Nc1nc(Cl)nc2c(Br)cccc12
InChIInChI=1S/C8H3BrCl2N2.C8H5BrClN3.C4H8O/c9-5-3-1-2-4-6(5)12-8(11)13-7(4)10;9-5-3-1-2-4-6(5)12-8(10)13-7(4)11;1-2-4-5-3-1/h1-3H;1-3H,(H2,11,12,13);1-4H2
InChIKeyNQXQTNXLBRHASV-UHFFFAOYSA-N
MW608.55 g/mol
LogP7.12
Rot. Bonds

About 8-bromo-2-chloroquinazolin-4-amine;8-bromo-2,4-dichloroquinazoline;oxolane

8-bromo-2-chloroquinazolin-4-amine;8-bromo-2,4-dichloroquinazoline;oxolane (PubChem CID 159859261) has the molecular formula C20H16Br2Cl3N5O and a molecular weight of 608.55 g/mol. Its IUPAC name is 8-bromo-2-chloroquinazolin-4-amine;8-bromo-2,4-dichloroquinazoline;oxolane.

Molecular Properties

Compound Name8-bromo-2-chloroquinazolin-4-amine;8-bromo-2,4-dichloroquinazoline;oxolane
PubChem CID159859261
Molecular FormulaC20H16Br2Cl3N5O
Molecular Weight608.55 g/mol
Exact Mass604.88
IUPAC Name8-bromo-2-chloroquinazolin-4-amine;8-bromo-2,4-dichloroquinazoline;oxolane
SMILESC1CCOC1.Clc1nc(Cl)c2cccc(Br)c2n1.Nc1nc(Cl)nc2c(Br)cccc12
InChIInChI=1S/C8H3BrCl2N2.C8H5BrClN3.C4H8O/c9-5-3-1-2-4-6(5)12-8(11)13-7(4)10;9-5-3-1-2-4-6(5)12-8(10)13-7(4)11;1-2-4-5-3-1/h1-3H;1-3H,(H2,11,12,13);1-4H2
InChIKeyNQXQTNXLBRHASV-UHFFFAOYSA-N
XLogP7.12
TPSA86.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.55
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-2-chloroquinazolin-4-amine;8-bromo-2,4-dichloroquinazoline;oxolane?
The IUPAC name of 8-bromo-2-chloroquinazolin-4-amine;8-bromo-2,4-dichloroquinazoline;oxolane (CID 159859261) is 8-bromo-2-chloroquinazolin-4-amine;8-bromo-2,4-dichloroquinazoline;oxolane.
What is the SMILES notation for 8-bromo-2-chloroquinazolin-4-amine;8-bromo-2,4-dichloroquinazoline;oxolane?
The canonical SMILES for 8-bromo-2-chloroquinazolin-4-amine;8-bromo-2,4-dichloroquinazoline;oxolane is C1CCOC1.Clc1nc(Cl)c2cccc(Br)c2n1.Nc1nc(Cl)nc2c(Br)cccc12.
What is the InChIKey of 8-bromo-2-chloroquinazolin-4-amine;8-bromo-2,4-dichloroquinazoline;oxolane?
The InChIKey is NQXQTNXLBRHASV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3BrCl2N2.C8H5BrClN3.C4H8O/c9-5-3-1-2-4-6(5)12-8(11)13-7(4)10;9-5-3-1-2-4-6(5)12-8(10)13-7(4)11;1-2-4-5-3-1/h1-3H;1-3H,(H2,11,12,13);1-4H2.
What are the key properties of 8-bromo-2-chloroquinazolin-4-amine;8-bromo-2,4-dichloroquinazoline;oxolane?
8-bromo-2-chloroquinazolin-4-amine;8-bromo-2,4-dichloroquinazoline;oxolane has a molecular weight of 608.55 g/mol, XLogP of 7.12, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-2-chloroquinazolin-4-amine;8-bromo-2,4-dichloroquinazoline;oxolane is sourced from PubChem (CID 159859261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).