4-amino-3-pyrimidin-4-ylbutanoic acid

C8H11N3O2 — CID 66097677

IUPAC4-amino-3-pyrimidin-4-ylbutanoic acid
SMILESNCC(CC(=O)O)c1ccncn1
InChIInChI=1S/C8H11N3O2/c9-4-6(3-8(12)13)7-1-2-10-5-11-7/h1-2,5-6H,3-4,9H2,(H,12,13)
InChIKeyDYWLZAAJANVJGG-UHFFFAOYSA-N
MW181.19 g/mol
LogP-0.01
Rot. Bonds4

About 4-amino-3-pyrimidin-4-ylbutanoic acid

4-amino-3-pyrimidin-4-ylbutanoic acid (PubChem CID 66097677) has the molecular formula C8H11N3O2 and a molecular weight of 181.19 g/mol. Its IUPAC name is 4-amino-3-pyrimidin-4-ylbutanoic acid.

Molecular Properties

Compound Name4-amino-3-pyrimidin-4-ylbutanoic acid
PubChem CID66097677
Molecular FormulaC8H11N3O2
Molecular Weight181.19 g/mol
Exact Mass181.09
IUPAC Name4-amino-3-pyrimidin-4-ylbutanoic acid
SMILESNCC(CC(=O)O)c1ccncn1
InChIInChI=1S/C8H11N3O2/c9-4-6(3-8(12)13)7-1-2-10-5-11-7/h1-2,5-6H,3-4,9H2,(H,12,13)
InChIKeyDYWLZAAJANVJGG-UHFFFAOYSA-N
XLogP-0.01
TPSA89.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-pyrimidin-4-ylbutanoic acid
CID 82597054
(3S)-3-acetamido-3-pyrimidin-4-ylpropanoic acid
CID 78955615
4-amino-3-(1,2,4-triazin-6-yl)butanoic acid
CID 83828480
2-amino-2-pyrimidin-4-ylacetic acid
CID 23132468
3-(2-fluorophenyl)-3-pyrimidin-4-ylpropanoic acid
CID 116833998
3-(5-chlorothiophen-2-yl)-3-pyrimidin-4-ylpropanoic acid
CID 116833981
3-amino-2-methyl-1-pyrimidin-4-ylpropan-1-ol
CID 79124586
3-amino-1-pyrimidin-4-ylpropan-1-ol
CID 79125725
4-amino-3-(3-fluoro-2-pyridinyl)butanoic acid
CID 84668127
4-amino-3-(2,3-dimethyl-4-pyridinyl)butanoic acid
CID 84676112
4-amino-3-(1H-pyrazol-5-yl)butanoic acid
CID 82597943
2-phenyl-2-pyrimidin-4-ylacetamide
CID 69091558

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-pyrimidin-4-ylbutanoic acid?
The IUPAC name of 4-amino-3-pyrimidin-4-ylbutanoic acid (CID 66097677) is 4-amino-3-pyrimidin-4-ylbutanoic acid.
What is the SMILES notation for 4-amino-3-pyrimidin-4-ylbutanoic acid?
The canonical SMILES for 4-amino-3-pyrimidin-4-ylbutanoic acid is NCC(CC(=O)O)c1ccncn1.
What is the InChIKey of 4-amino-3-pyrimidin-4-ylbutanoic acid?
The InChIKey is DYWLZAAJANVJGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O2/c9-4-6(3-8(12)13)7-1-2-10-5-11-7/h1-2,5-6H,3-4,9H2,(H,12,13).
What are the key properties of 4-amino-3-pyrimidin-4-ylbutanoic acid?
4-amino-3-pyrimidin-4-ylbutanoic acid has a molecular weight of 181.19 g/mol, XLogP of -0.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-pyrimidin-4-ylbutanoic acid is sourced from PubChem (CID 66097677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).