3-[5-bromo-8-methoxy-2-(methylamino)quinazolin-6-yl]benzoic acid

C17H14BrN3O3 — CID 23157930

IUPAC3-[5-bromo-8-methoxy-2-(methylamino)quinazolin-6-yl]benzoic acid
SMILESCNc1ncc2c(Br)c(-c3cccc(C(=O)O)c3)cc(OC)c2n1
InChIInChI=1S/C17H14BrN3O3/c1-19-17-20-8-12-14(18)11(7-13(24-2)15(12)21-17)9-4-3-5-10(6-9)16(22)23/h3-8H,1-2H3,(H,22,23)(H,19,20,21)
InChIKeyRTFNQOVNFGWCJI-UHFFFAOYSA-N
MW388.22 g/mol
LogP3.81
Rot. Bonds4

About 3-[5-bromo-8-methoxy-2-(methylamino)quinazolin-6-yl]benzoic acid

3-[5-bromo-8-methoxy-2-(methylamino)quinazolin-6-yl]benzoic acid (PubChem CID 23157930) has the molecular formula C17H14BrN3O3 and a molecular weight of 388.22 g/mol. Its IUPAC name is 3-[5-bromo-8-methoxy-2-(methylamino)quinazolin-6-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-bromo-8-methoxy-2-(methylamino)quinazolin-6-yl]benzoic acid
PubChem CID23157930
Molecular FormulaC17H14BrN3O3
Molecular Weight388.22 g/mol
Exact Mass387.02
IUPAC Name3-[5-bromo-8-methoxy-2-(methylamino)quinazolin-6-yl]benzoic acid
SMILESCNc1ncc2c(Br)c(-c3cccc(C(=O)O)c3)cc(OC)c2n1
InChIInChI=1S/C17H14BrN3O3/c1-19-17-20-8-12-14(18)11(7-13(24-2)15(12)21-17)9-4-3-5-10(6-9)16(22)23/h3-8H,1-2H3,(H,22,23)(H,19,20,21)
InChIKeyRTFNQOVNFGWCJI-UHFFFAOYSA-N
XLogP3.81
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.22
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-bromo-8-methoxy-2-(methylamino)quinazolin-6-yl]benzoic acid?
The IUPAC name of 3-[5-bromo-8-methoxy-2-(methylamino)quinazolin-6-yl]benzoic acid (CID 23157930) is 3-[5-bromo-8-methoxy-2-(methylamino)quinazolin-6-yl]benzoic acid.
What is the SMILES notation for 3-[5-bromo-8-methoxy-2-(methylamino)quinazolin-6-yl]benzoic acid?
The canonical SMILES for 3-[5-bromo-8-methoxy-2-(methylamino)quinazolin-6-yl]benzoic acid is CNc1ncc2c(Br)c(-c3cccc(C(=O)O)c3)cc(OC)c2n1.
What is the InChIKey of 3-[5-bromo-8-methoxy-2-(methylamino)quinazolin-6-yl]benzoic acid?
The InChIKey is RTFNQOVNFGWCJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN3O3/c1-19-17-20-8-12-14(18)11(7-13(24-2)15(12)21-17)9-4-3-5-10(6-9)16(22)23/h3-8H,1-2H3,(H,22,23)(H,19,20,21).
What are the key properties of 3-[5-bromo-8-methoxy-2-(methylamino)quinazolin-6-yl]benzoic acid?
3-[5-bromo-8-methoxy-2-(methylamino)quinazolin-6-yl]benzoic acid has a molecular weight of 388.22 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-bromo-8-methoxy-2-(methylamino)quinazolin-6-yl]benzoic acid is sourced from PubChem (CID 23157930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).