4-N-(3-bromophenyl)-6-(6-phenylmethoxy-3-pyridinyl)quinazoline-2,4-diamine

C26H20BrN5O — CID 69014069

IUPAC4-N-(3-bromophenyl)-6-(6-phenylmethoxy-3-pyridinyl)quinazoline-2,4-diamine
SMILESNc1nc(Nc2cccc(Br)c2)c2cc(-c3ccc(OCc4ccccc4)nc3)ccc2n1
InChIInChI=1S/C26H20BrN5O/c27-20-7-4-8-21(14-20)30-25-22-13-18(9-11-23(22)31-26(28)32-25)19-10-12-24(29-15-19)33-16-17-5-2-1-3-6-17/h1-15H,16H2,(H3,28,30,31,32)
InChIKeyLVITVJSKFDFRJL-UHFFFAOYSA-N
MW498.38 g/mol
LogP6.36
Rot. Bonds6

About 4-N-(3-bromophenyl)-6-(6-phenylmethoxy-3-pyridinyl)quinazoline-2,4-diamine

4-N-(3-bromophenyl)-6-(6-phenylmethoxy-3-pyridinyl)quinazoline-2,4-diamine (PubChem CID 69014069) has the molecular formula C26H20BrN5O and a molecular weight of 498.38 g/mol. Its IUPAC name is 4-N-(3-bromophenyl)-6-(6-phenylmethoxy-3-pyridinyl)quinazoline-2,4-diamine.

Molecular Properties

Compound Name4-N-(3-bromophenyl)-6-(6-phenylmethoxy-3-pyridinyl)quinazoline-2,4-diamine
PubChem CID69014069
Molecular FormulaC26H20BrN5O
Molecular Weight498.38 g/mol
Exact Mass497.09
IUPAC Name4-N-(3-bromophenyl)-6-(6-phenylmethoxy-3-pyridinyl)quinazoline-2,4-diamine
SMILESNc1nc(Nc2cccc(Br)c2)c2cc(-c3ccc(OCc4ccccc4)nc3)ccc2n1
InChIInChI=1S/C26H20BrN5O/c27-20-7-4-8-21(14-20)30-25-22-13-18(9-11-23(22)31-26(28)32-25)19-10-12-24(29-15-19)33-16-17-5-2-1-3-6-17/h1-15H,16H2,(H3,28,30,31,32)
InChIKeyLVITVJSKFDFRJL-UHFFFAOYSA-N
XLogP6.36
TPSA85.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.38
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-(3-bromophenyl)-6-(6-phenylmethoxy-3-pyridinyl)quinazoline-2,4-diamine?
The IUPAC name of 4-N-(3-bromophenyl)-6-(6-phenylmethoxy-3-pyridinyl)quinazoline-2,4-diamine (CID 69014069) is 4-N-(3-bromophenyl)-6-(6-phenylmethoxy-3-pyridinyl)quinazoline-2,4-diamine.
What is the SMILES notation for 4-N-(3-bromophenyl)-6-(6-phenylmethoxy-3-pyridinyl)quinazoline-2,4-diamine?
The canonical SMILES for 4-N-(3-bromophenyl)-6-(6-phenylmethoxy-3-pyridinyl)quinazoline-2,4-diamine is Nc1nc(Nc2cccc(Br)c2)c2cc(-c3ccc(OCc4ccccc4)nc3)ccc2n1.
What is the InChIKey of 4-N-(3-bromophenyl)-6-(6-phenylmethoxy-3-pyridinyl)quinazoline-2,4-diamine?
The InChIKey is LVITVJSKFDFRJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20BrN5O/c27-20-7-4-8-21(14-20)30-25-22-13-18(9-11-23(22)31-26(28)32-25)19-10-12-24(29-15-19)33-16-17-5-2-1-3-6-17/h1-15H,16H2,(H3,28,30,31,32).
What are the key properties of 4-N-(3-bromophenyl)-6-(6-phenylmethoxy-3-pyridinyl)quinazoline-2,4-diamine?
4-N-(3-bromophenyl)-6-(6-phenylmethoxy-3-pyridinyl)quinazoline-2,4-diamine has a molecular weight of 498.38 g/mol, XLogP of 6.36, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-bromophenyl)-6-(6-phenylmethoxy-3-pyridinyl)quinazoline-2,4-diamine is sourced from PubChem (CID 69014069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).