3-[(8-fluoroquinazolin-4-yl)-methylamino]-2-methylpropanoic acid

C13H14FN3O2 — CID 122064764

IUPAC3-[(8-fluoroquinazolin-4-yl)-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)c1ncnc2c(F)cccc12)C(=O)O
InChIInChI=1S/C13H14FN3O2/c1-8(13(18)19)6-17(2)12-9-4-3-5-10(14)11(9)15-7-16-12/h3-5,7-8H,6H2,1-2H3,(H,18,19)
InChIKeyJGKMOPQRUJPJOQ-UHFFFAOYSA-N
MW263.27 g/mol
LogP1.93
Rot. Bonds4

About 3-[(8-fluoroquinazolin-4-yl)-methylamino]-2-methylpropanoic acid

3-[(8-fluoroquinazolin-4-yl)-methylamino]-2-methylpropanoic acid (PubChem CID 122064764) has the molecular formula C13H14FN3O2 and a molecular weight of 263.27 g/mol. Its IUPAC name is 3-[(8-fluoroquinazolin-4-yl)-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(8-fluoroquinazolin-4-yl)-methylamino]-2-methylpropanoic acid
PubChem CID122064764
Molecular FormulaC13H14FN3O2
Molecular Weight263.27 g/mol
Exact Mass263.11
IUPAC Name3-[(8-fluoroquinazolin-4-yl)-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)c1ncnc2c(F)cccc12)C(=O)O
InChIInChI=1S/C13H14FN3O2/c1-8(13(18)19)6-17(2)12-9-4-3-5-10(14)11(9)15-7-16-12/h3-5,7-8H,6H2,1-2H3,(H,18,19)
InChIKeyJGKMOPQRUJPJOQ-UHFFFAOYSA-N
XLogP1.93
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-diethyl-8-fluoroquinazolin-4-amine
CID 110433527
2-methyl-3-[methyl(1H-pyrazolo[5,4-d]pyrimidin-4-yl)amino]propanoic acid
CID 122064944
(2S)-2-methyl-3-[methyl-(5-phenylpyrimidin-4-yl)amino]propanoic acid
CID 164637169
2-methyl-3-[methyl-(5-nitroisoquinolin-1-yl)amino]propanoic acid
CID 122064647
3-[[5-iodo-6-(2-methylpropyl)pyrimidin-4-yl]-methylamino]-2-methylpropanoic acid
CID 122064734
methyl (2S)-3-[(6,7-difluoroquinazolin-4-yl)-methylamino]-2-methylpropanoate
CID 97325347
(2S)-2-methyl-3-(N-methylanilino)propanoic acid
CID 94253745
(2R)-2-methyl-3-(N-methylanilino)propanoic acid
CID 94253746
3-(2-fluoro-N-propan-2-ylanilino)-2-methylpropanoic acid
CID 82318676
3-[(6-methoxyisoquinolin-1-yl)-methylamino]-2-methylpropanoic acid
CID 106536063
propan-2-yl 2-(8-fluoroquinazolin-4-yl)sulfanylacetate
CID 119049553
3-[(2-fluorophenyl)methyl-methylamino]-2-methylpropanoic acid
CID 61412681

Frequently Asked Questions

What is the IUPAC name of 3-[(8-fluoroquinazolin-4-yl)-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(8-fluoroquinazolin-4-yl)-methylamino]-2-methylpropanoic acid (CID 122064764) is 3-[(8-fluoroquinazolin-4-yl)-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(8-fluoroquinazolin-4-yl)-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(8-fluoroquinazolin-4-yl)-methylamino]-2-methylpropanoic acid is CC(CN(C)c1ncnc2c(F)cccc12)C(=O)O.
What is the InChIKey of 3-[(8-fluoroquinazolin-4-yl)-methylamino]-2-methylpropanoic acid?
The InChIKey is JGKMOPQRUJPJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O2/c1-8(13(18)19)6-17(2)12-9-4-3-5-10(14)11(9)15-7-16-12/h3-5,7-8H,6H2,1-2H3,(H,18,19).
What are the key properties of 3-[(8-fluoroquinazolin-4-yl)-methylamino]-2-methylpropanoic acid?
3-[(8-fluoroquinazolin-4-yl)-methylamino]-2-methylpropanoic acid has a molecular weight of 263.27 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(8-fluoroquinazolin-4-yl)-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122064764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).