2-(6-bromo-2,4-diphenyl-4H-quinazolin-3-yl)acetic acid

C22H17BrN2O2 — CID 2857839

IUPAC2-(6-bromo-2,4-diphenyl-4H-quinazolin-3-yl)acetic acid
SMILESO=C(O)CN1C(c2ccccc2)=Nc2ccc(Br)cc2C1c1ccccc1
InChIInChI=1S/C22H17BrN2O2/c23-17-11-12-19-18(13-17)21(15-7-3-1-4-8-15)25(14-20(26)27)22(24-19)16-9-5-2-6-10-16/h1-13,21H,14H2,(H,26,27)
InChIKeyKFZPWKYCTWLVSI-UHFFFAOYSA-N
MW421.29 g/mol
LogP5.02
Rot. Bonds4

About 2-(6-bromo-2,4-diphenyl-4H-quinazolin-3-yl)acetic acid

2-(6-bromo-2,4-diphenyl-4H-quinazolin-3-yl)acetic acid (PubChem CID 2857839) has the molecular formula C22H17BrN2O2 and a molecular weight of 421.29 g/mol. Its IUPAC name is 2-(6-bromo-2,4-diphenyl-4H-quinazolin-3-yl)acetic acid.

Molecular Properties

Compound Name2-(6-bromo-2,4-diphenyl-4H-quinazolin-3-yl)acetic acid
PubChem CID2857839
Molecular FormulaC22H17BrN2O2
Molecular Weight421.29 g/mol
Exact Mass420.05
IUPAC Name2-(6-bromo-2,4-diphenyl-4H-quinazolin-3-yl)acetic acid
SMILESO=C(O)CN1C(c2ccccc2)=Nc2ccc(Br)cc2C1c1ccccc1
InChIInChI=1S/C22H17BrN2O2/c23-17-11-12-19-18(13-17)21(15-7-3-1-4-8-15)25(14-20(26)27)22(24-19)16-9-5-2-6-10-16/h1-13,21H,14H2,(H,26,27)
InChIKeyKFZPWKYCTWLVSI-UHFFFAOYSA-N
XLogP5.02
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.29
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-2,4-diphenyl-4H-quinazolin-3-yl)acetic acid?
The IUPAC name of 2-(6-bromo-2,4-diphenyl-4H-quinazolin-3-yl)acetic acid (CID 2857839) is 2-(6-bromo-2,4-diphenyl-4H-quinazolin-3-yl)acetic acid.
What is the SMILES notation for 2-(6-bromo-2,4-diphenyl-4H-quinazolin-3-yl)acetic acid?
The canonical SMILES for 2-(6-bromo-2,4-diphenyl-4H-quinazolin-3-yl)acetic acid is O=C(O)CN1C(c2ccccc2)=Nc2ccc(Br)cc2C1c1ccccc1.
What is the InChIKey of 2-(6-bromo-2,4-diphenyl-4H-quinazolin-3-yl)acetic acid?
The InChIKey is KFZPWKYCTWLVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrN2O2/c23-17-11-12-19-18(13-17)21(15-7-3-1-4-8-15)25(14-20(26)27)22(24-19)16-9-5-2-6-10-16/h1-13,21H,14H2,(H,26,27).
What are the key properties of 2-(6-bromo-2,4-diphenyl-4H-quinazolin-3-yl)acetic acid?
2-(6-bromo-2,4-diphenyl-4H-quinazolin-3-yl)acetic acid has a molecular weight of 421.29 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-2,4-diphenyl-4H-quinazolin-3-yl)acetic acid is sourced from PubChem (CID 2857839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).