N-(3-bromophenyl)-6,7-dipropoxyquinazolin-4-amine

C20H22BrN3O2 — CID 5328221

IUPACN-(3-bromophenyl)-6,7-dipropoxyquinazolin-4-amine
SMILESCCCOc1cc2ncnc(Nc3cccc(Br)c3)c2cc1OCCC
InChIInChI=1S/C20H22BrN3O2/c1-3-8-25-18-11-16-17(12-19(18)26-9-4-2)22-13-23-20(16)24-15-7-5-6-14(21)10-15/h5-7,10-13H,3-4,8-9H2,1-2H3,(H,22,23,24)
InChIKeyZBOJKFDQWQBBHE-UHFFFAOYSA-N
MW416.32 g/mol
LogP5.71
Rot. Bonds8

About N-(3-bromophenyl)-6,7-dipropoxyquinazolin-4-amine

N-(3-bromophenyl)-6,7-dipropoxyquinazolin-4-amine (PubChem CID 5328221) has the molecular formula C20H22BrN3O2 and a molecular weight of 416.32 g/mol. Its IUPAC name is N-(3-bromophenyl)-6,7-dipropoxyquinazolin-4-amine.

Molecular Properties

Compound NameN-(3-bromophenyl)-6,7-dipropoxyquinazolin-4-amine
PubChem CID5328221
Molecular FormulaC20H22BrN3O2
Molecular Weight416.32 g/mol
Exact Mass415.09
IUPAC NameN-(3-bromophenyl)-6,7-dipropoxyquinazolin-4-amine
SMILESCCCOc1cc2ncnc(Nc3cccc(Br)c3)c2cc1OCCC
InChIInChI=1S/C20H22BrN3O2/c1-3-8-25-18-11-16-17(12-19(18)26-9-4-2)22-13-23-20(16)24-15-7-5-6-14(21)10-15/h5-7,10-13H,3-4,8-9H2,1-2H3,(H,22,23,24)
InChIKeyZBOJKFDQWQBBHE-UHFFFAOYSA-N
XLogP5.71
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.32
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-6,7-dipropoxyquinazolin-4-amine?
The IUPAC name of N-(3-bromophenyl)-6,7-dipropoxyquinazolin-4-amine (CID 5328221) is N-(3-bromophenyl)-6,7-dipropoxyquinazolin-4-amine.
What is the SMILES notation for N-(3-bromophenyl)-6,7-dipropoxyquinazolin-4-amine?
The canonical SMILES for N-(3-bromophenyl)-6,7-dipropoxyquinazolin-4-amine is CCCOc1cc2ncnc(Nc3cccc(Br)c3)c2cc1OCCC.
What is the InChIKey of N-(3-bromophenyl)-6,7-dipropoxyquinazolin-4-amine?
The InChIKey is ZBOJKFDQWQBBHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O2/c1-3-8-25-18-11-16-17(12-19(18)26-9-4-2)22-13-23-20(16)24-15-7-5-6-14(21)10-15/h5-7,10-13H,3-4,8-9H2,1-2H3,(H,22,23,24).
What are the key properties of N-(3-bromophenyl)-6,7-dipropoxyquinazolin-4-amine?
N-(3-bromophenyl)-6,7-dipropoxyquinazolin-4-amine has a molecular weight of 416.32 g/mol, XLogP of 5.71, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-6,7-dipropoxyquinazolin-4-amine is sourced from PubChem (CID 5328221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).