3-[(8-fluoro-7-methoxyquinazolin-4-yl)-methylamino]propanoic acid

C13H14FN3O3 — CID 122059312

IUPAC3-[(8-fluoro-7-methoxyquinazolin-4-yl)-methylamino]propanoic acid
SMILESCOc1ccc2c(N(C)CCC(=O)O)ncnc2c1F
InChIInChI=1S/C13H14FN3O3/c1-17(6-5-10(18)19)13-8-3-4-9(20-2)11(14)12(8)15-7-16-13/h3-4,7H,5-6H2,1-2H3,(H,18,19)
InChIKeyDQIKNCSMGKBFKJ-UHFFFAOYSA-N
MW279.27 g/mol
LogP1.69
Rot. Bonds5

About 3-[(8-fluoro-7-methoxyquinazolin-4-yl)-methylamino]propanoic acid

3-[(8-fluoro-7-methoxyquinazolin-4-yl)-methylamino]propanoic acid (PubChem CID 122059312) has the molecular formula C13H14FN3O3 and a molecular weight of 279.27 g/mol. Its IUPAC name is 3-[(8-fluoro-7-methoxyquinazolin-4-yl)-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(8-fluoro-7-methoxyquinazolin-4-yl)-methylamino]propanoic acid
PubChem CID122059312
Molecular FormulaC13H14FN3O3
Molecular Weight279.27 g/mol
Exact Mass279.10
IUPAC Name3-[(8-fluoro-7-methoxyquinazolin-4-yl)-methylamino]propanoic acid
SMILESCOc1ccc2c(N(C)CCC(=O)O)ncnc2c1F
InChIInChI=1S/C13H14FN3O3/c1-17(6-5-10(18)19)13-8-3-4-9(20-2)11(14)12(8)15-7-16-13/h3-4,7H,5-6H2,1-2H3,(H,18,19)
InChIKeyDQIKNCSMGKBFKJ-UHFFFAOYSA-N
XLogP1.69
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
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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Related Compounds

7-Methoxyquinazoline
CID 12213273
N-benzyl-7-methoxyquinazolin-4-amine
CID 5328032
7-methoxy-N-phenylquinazolin-4-amine
CID 5328190
(3S)-3-[(2-amino-7-methoxyquinazolin-4-yl)amino]hexan-1-ol
CID 71041800
Acetic acid 3-(quinazolin-4-ylamino)-phenyl ester
CID 730977
3-[[2-[3-(Dimethylamino)propyl-methylamino]-7-methoxyquinazolin-4-yl]-methylamino]propanenitrile
CID 156021522
2-[1-(7-Methoxyquinazolin-4-yl)piperidin-4-yl]ethylphosphonic acid
CID 138468659
7-Methoxyquinazolin-4-amine
CID 20266059
2-Chloro-7-methoxyquinazoline
CID 55251455
4-Chloro-8-fluoro-7-methoxyquinazoline
CID 118418842
6-fluoro-N-(3-methoxyphenyl)quinazolin-4-amine
CID 46879813
7-Methoxyquinazolin-2-amine
CID 21766678

Frequently Asked Questions

What is the IUPAC name of 3-[(8-fluoro-7-methoxyquinazolin-4-yl)-methylamino]propanoic acid?
The IUPAC name of 3-[(8-fluoro-7-methoxyquinazolin-4-yl)-methylamino]propanoic acid (CID 122059312) is 3-[(8-fluoro-7-methoxyquinazolin-4-yl)-methylamino]propanoic acid.
What is the SMILES notation for 3-[(8-fluoro-7-methoxyquinazolin-4-yl)-methylamino]propanoic acid?
The canonical SMILES for 3-[(8-fluoro-7-methoxyquinazolin-4-yl)-methylamino]propanoic acid is COc1ccc2c(N(C)CCC(=O)O)ncnc2c1F.
What is the InChIKey of 3-[(8-fluoro-7-methoxyquinazolin-4-yl)-methylamino]propanoic acid?
The InChIKey is DQIKNCSMGKBFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O3/c1-17(6-5-10(18)19)13-8-3-4-9(20-2)11(14)12(8)15-7-16-13/h3-4,7H,5-6H2,1-2H3,(H,18,19).
What are the key properties of 3-[(8-fluoro-7-methoxyquinazolin-4-yl)-methylamino]propanoic acid?
3-[(8-fluoro-7-methoxyquinazolin-4-yl)-methylamino]propanoic acid has a molecular weight of 279.27 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(8-fluoro-7-methoxyquinazolin-4-yl)-methylamino]propanoic acid is sourced from PubChem (CID 122059312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).