2-[(8-fluoro-7-methoxyquinazolin-4-yl)-methylamino]propanoic acid

C13H14FN3O3 — CID 122048804

IUPAC2-[(8-fluoro-7-methoxyquinazolin-4-yl)-methylamino]propanoic acid
SMILESCOc1ccc2c(N(C)C(C)C(=O)O)ncnc2c1F
InChIInChI=1S/C13H14FN3O3/c1-7(13(18)19)17(2)12-8-4-5-9(20-3)10(14)11(8)15-6-16-12/h4-7H,1-3H3,(H,18,19)
InChIKeyPCIMKNVJKOPONO-UHFFFAOYSA-N
MW279.27 g/mol
LogP1.69
Rot. Bonds4

About 2-[(8-fluoro-7-methoxyquinazolin-4-yl)-methylamino]propanoic acid

2-[(8-fluoro-7-methoxyquinazolin-4-yl)-methylamino]propanoic acid (PubChem CID 122048804) has the molecular formula C13H14FN3O3 and a molecular weight of 279.27 g/mol. Its IUPAC name is 2-[(8-fluoro-7-methoxyquinazolin-4-yl)-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[(8-fluoro-7-methoxyquinazolin-4-yl)-methylamino]propanoic acid
PubChem CID122048804
Molecular FormulaC13H14FN3O3
Molecular Weight279.27 g/mol
Exact Mass279.10
IUPAC Name2-[(8-fluoro-7-methoxyquinazolin-4-yl)-methylamino]propanoic acid
SMILESCOc1ccc2c(N(C)C(C)C(=O)O)ncnc2c1F
InChIInChI=1S/C13H14FN3O3/c1-7(13(18)19)17(2)12-8-4-5-9(20-3)10(14)11(8)15-6-16-12/h4-7H,1-3H3,(H,18,19)
InChIKeyPCIMKNVJKOPONO-UHFFFAOYSA-N
XLogP1.69
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.27
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(8-fluoro-7-methoxyquinazolin-4-yl)-methylamino]propanoic acid?
The IUPAC name of 2-[(8-fluoro-7-methoxyquinazolin-4-yl)-methylamino]propanoic acid (CID 122048804) is 2-[(8-fluoro-7-methoxyquinazolin-4-yl)-methylamino]propanoic acid.
What is the SMILES notation for 2-[(8-fluoro-7-methoxyquinazolin-4-yl)-methylamino]propanoic acid?
The canonical SMILES for 2-[(8-fluoro-7-methoxyquinazolin-4-yl)-methylamino]propanoic acid is COc1ccc2c(N(C)C(C)C(=O)O)ncnc2c1F.
What is the InChIKey of 2-[(8-fluoro-7-methoxyquinazolin-4-yl)-methylamino]propanoic acid?
The InChIKey is PCIMKNVJKOPONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O3/c1-7(13(18)19)17(2)12-8-4-5-9(20-3)10(14)11(8)15-6-16-12/h4-7H,1-3H3,(H,18,19).
What are the key properties of 2-[(8-fluoro-7-methoxyquinazolin-4-yl)-methylamino]propanoic acid?
2-[(8-fluoro-7-methoxyquinazolin-4-yl)-methylamino]propanoic acid has a molecular weight of 279.27 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8-fluoro-7-methoxyquinazolin-4-yl)-methylamino]propanoic acid is sourced from PubChem (CID 122048804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).