6-bromo-7-(pyridin-3-ylmethoxy)-N-[3-(1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine

C22H16BrN7O — CID 59325675

IUPAC6-bromo-7-(pyridin-3-ylmethoxy)-N-[3-(1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine
SMILESBrc1cc2cnc(Nc3cccc(-n4cncn4)c3)nc2cc1OCc1cccnc1
InChIInChI=1S/C22H16BrN7O/c23-19-7-16-11-26-22(28-17-4-1-5-18(8-17)30-14-25-13-27-30)29-20(16)9-21(19)31-12-15-3-2-6-24-10-15/h1-11,13-14H,12H2,(H,26,28,29)
InChIKeyWLMCCWQDBYUAJG-UHFFFAOYSA-N
MW474.32 g/mol
LogP4.69
Rot. Bonds6

About 6-bromo-7-(pyridin-3-ylmethoxy)-N-[3-(1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine

6-bromo-7-(pyridin-3-ylmethoxy)-N-[3-(1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine (PubChem CID 59325675) has the molecular formula C22H16BrN7O and a molecular weight of 474.32 g/mol. Its IUPAC name is 6-bromo-7-(pyridin-3-ylmethoxy)-N-[3-(1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine.

Molecular Properties

Compound Name6-bromo-7-(pyridin-3-ylmethoxy)-N-[3-(1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine
PubChem CID59325675
Molecular FormulaC22H16BrN7O
Molecular Weight474.32 g/mol
Exact Mass473.06
IUPAC Name6-bromo-7-(pyridin-3-ylmethoxy)-N-[3-(1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine
SMILESBrc1cc2cnc(Nc3cccc(-n4cncn4)c3)nc2cc1OCc1cccnc1
InChIInChI=1S/C22H16BrN7O/c23-19-7-16-11-26-22(28-17-4-1-5-18(8-17)30-14-25-13-27-30)29-20(16)9-21(19)31-12-15-3-2-6-24-10-15/h1-11,13-14H,12H2,(H,26,28,29)
InChIKeyWLMCCWQDBYUAJG-UHFFFAOYSA-N
XLogP4.69
TPSA90.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.32
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-(pyridin-3-ylmethoxy)-N-[3-(1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine?
The IUPAC name of 6-bromo-7-(pyridin-3-ylmethoxy)-N-[3-(1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine (CID 59325675) is 6-bromo-7-(pyridin-3-ylmethoxy)-N-[3-(1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine.
What is the SMILES notation for 6-bromo-7-(pyridin-3-ylmethoxy)-N-[3-(1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine?
The canonical SMILES for 6-bromo-7-(pyridin-3-ylmethoxy)-N-[3-(1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine is Brc1cc2cnc(Nc3cccc(-n4cncn4)c3)nc2cc1OCc1cccnc1.
What is the InChIKey of 6-bromo-7-(pyridin-3-ylmethoxy)-N-[3-(1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine?
The InChIKey is WLMCCWQDBYUAJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrN7O/c23-19-7-16-11-26-22(28-17-4-1-5-18(8-17)30-14-25-13-27-30)29-20(16)9-21(19)31-12-15-3-2-6-24-10-15/h1-11,13-14H,12H2,(H,26,28,29).
What are the key properties of 6-bromo-7-(pyridin-3-ylmethoxy)-N-[3-(1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine?
6-bromo-7-(pyridin-3-ylmethoxy)-N-[3-(1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine has a molecular weight of 474.32 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-(pyridin-3-ylmethoxy)-N-[3-(1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine is sourced from PubChem (CID 59325675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).