2-[2-methoxy-5-[methyl-(2-methylquinazolin-4-yl)amino]phenoxy]-2-methylpropanoic acid

C21H23N3O4 — CID 164619338

IUPAC2-[2-methoxy-5-[methyl-(2-methylquinazolin-4-yl)amino]phenoxy]-2-methylpropanoic acid
SMILESCOc1ccc(N(C)c2nc(C)nc3ccccc23)cc1OC(C)(C)C(=O)O
InChIInChI=1S/C21H23N3O4/c1-13-22-16-9-7-6-8-15(16)19(23-13)24(4)14-10-11-17(27-5)18(12-14)28-21(2,3)20(25)26/h6-12H,1-5H3,(H,25,26)
InChIKeyCJQVQQFGYPKKAZ-UHFFFAOYSA-N
MW381.43 g/mol
LogP3.96
Rot. Bonds6

About 2-[2-methoxy-5-[methyl-(2-methylquinazolin-4-yl)amino]phenoxy]-2-methylpropanoic acid

2-[2-methoxy-5-[methyl-(2-methylquinazolin-4-yl)amino]phenoxy]-2-methylpropanoic acid (PubChem CID 164619338) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is 2-[2-methoxy-5-[methyl-(2-methylquinazolin-4-yl)amino]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2-methoxy-5-[methyl-(2-methylquinazolin-4-yl)amino]phenoxy]-2-methylpropanoic acid
PubChem CID164619338
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name2-[2-methoxy-5-[methyl-(2-methylquinazolin-4-yl)amino]phenoxy]-2-methylpropanoic acid
SMILESCOc1ccc(N(C)c2nc(C)nc3ccccc23)cc1OC(C)(C)C(=O)O
InChIInChI=1S/C21H23N3O4/c1-13-22-16-9-7-6-8-15(16)19(23-13)24(4)14-10-11-17(27-5)18(12-14)28-21(2,3)20(25)26/h6-12H,1-5H3,(H,25,26)
InChIKeyCJQVQQFGYPKKAZ-UHFFFAOYSA-N
XLogP3.96
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-5-[methyl-(2-methylquinazolin-4-yl)amino]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[2-methoxy-5-[methyl-(2-methylquinazolin-4-yl)amino]phenoxy]-2-methylpropanoic acid (CID 164619338) is 2-[2-methoxy-5-[methyl-(2-methylquinazolin-4-yl)amino]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[2-methoxy-5-[methyl-(2-methylquinazolin-4-yl)amino]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[2-methoxy-5-[methyl-(2-methylquinazolin-4-yl)amino]phenoxy]-2-methylpropanoic acid is COc1ccc(N(C)c2nc(C)nc3ccccc23)cc1OC(C)(C)C(=O)O.
What is the InChIKey of 2-[2-methoxy-5-[methyl-(2-methylquinazolin-4-yl)amino]phenoxy]-2-methylpropanoic acid?
The InChIKey is CJQVQQFGYPKKAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-13-22-16-9-7-6-8-15(16)19(23-13)24(4)14-10-11-17(27-5)18(12-14)28-21(2,3)20(25)26/h6-12H,1-5H3,(H,25,26).
What are the key properties of 2-[2-methoxy-5-[methyl-(2-methylquinazolin-4-yl)amino]phenoxy]-2-methylpropanoic acid?
2-[2-methoxy-5-[methyl-(2-methylquinazolin-4-yl)amino]phenoxy]-2-methylpropanoic acid has a molecular weight of 381.43 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-5-[methyl-(2-methylquinazolin-4-yl)amino]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 164619338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).