2-(6-bromo-2-methyl-4-phenyl-4H-quinazolin-3-yl)acetic acid

C17H15BrN2O2 — CID 2857821

IUPAC2-(6-bromo-2-methyl-4-phenyl-4H-quinazolin-3-yl)acetic acid
SMILESCC1=Nc2ccc(Br)cc2C(c2ccccc2)N1CC(=O)O
InChIInChI=1S/C17H15BrN2O2/c1-11-19-15-8-7-13(18)9-14(15)17(20(11)10-16(21)22)12-5-3-2-4-6-12/h2-9,17H,10H2,1H3,(H,21,22)
InChIKeyMJSQQOFQNKKYSK-UHFFFAOYSA-N
MW359.22 g/mol
LogP3.99
Rot. Bonds3

About 2-(6-bromo-2-methyl-4-phenyl-4H-quinazolin-3-yl)acetic acid

2-(6-bromo-2-methyl-4-phenyl-4H-quinazolin-3-yl)acetic acid (PubChem CID 2857821) has the molecular formula C17H15BrN2O2 and a molecular weight of 359.22 g/mol. Its IUPAC name is 2-(6-bromo-2-methyl-4-phenyl-4H-quinazolin-3-yl)acetic acid.

Molecular Properties

Compound Name2-(6-bromo-2-methyl-4-phenyl-4H-quinazolin-3-yl)acetic acid
PubChem CID2857821
Molecular FormulaC17H15BrN2O2
Molecular Weight359.22 g/mol
Exact Mass358.03
IUPAC Name2-(6-bromo-2-methyl-4-phenyl-4H-quinazolin-3-yl)acetic acid
SMILESCC1=Nc2ccc(Br)cc2C(c2ccccc2)N1CC(=O)O
InChIInChI=1S/C17H15BrN2O2/c1-11-19-15-8-7-13(18)9-14(15)17(20(11)10-16(21)22)12-5-3-2-4-6-12/h2-9,17H,10H2,1H3,(H,21,22)
InChIKeyMJSQQOFQNKKYSK-UHFFFAOYSA-N
XLogP3.99
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 53.99
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-methyl-4-phenyl-4H-quinazolin-3-yl)acetic acid?
The IUPAC name of 2-(6-bromo-2-methyl-4-phenyl-4H-quinazolin-3-yl)acetic acid (CID 2857821) is 2-(6-bromo-2-methyl-4-phenyl-4H-quinazolin-3-yl)acetic acid.
What is the SMILES notation for 2-(6-bromo-2-methyl-4-phenyl-4H-quinazolin-3-yl)acetic acid?
The canonical SMILES for 2-(6-bromo-2-methyl-4-phenyl-4H-quinazolin-3-yl)acetic acid is CC1=Nc2ccc(Br)cc2C(c2ccccc2)N1CC(=O)O.
What is the InChIKey of 2-(6-bromo-2-methyl-4-phenyl-4H-quinazolin-3-yl)acetic acid?
The InChIKey is MJSQQOFQNKKYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2O2/c1-11-19-15-8-7-13(18)9-14(15)17(20(11)10-16(21)22)12-5-3-2-4-6-12/h2-9,17H,10H2,1H3,(H,21,22).
What are the key properties of 2-(6-bromo-2-methyl-4-phenyl-4H-quinazolin-3-yl)acetic acid?
2-(6-bromo-2-methyl-4-phenyl-4H-quinazolin-3-yl)acetic acid has a molecular weight of 359.22 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-2-methyl-4-phenyl-4H-quinazolin-3-yl)acetic acid is sourced from PubChem (CID 2857821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).