3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-ethylamino]propanoic acid

C9H14N4O3 — CID 136958574

IUPAC3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)c1nc[nH]c(=O)c1N
InChIInChI=1S/C9H14N4O3/c1-2-13(4-3-6(14)15)8-7(10)9(16)12-5-11-8/h5H,2-4,10H2,1H3,(H,14,15)(H,11,12,16)
InChIKeyWWNKJMXWPFMEKQ-UHFFFAOYSA-N
MW226.24 g/mol
LogP-0.35
Rot. Bonds5

About 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-ethylamino]propanoic acid

3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-ethylamino]propanoic acid (PubChem CID 136958574) has the molecular formula C9H14N4O3 and a molecular weight of 226.24 g/mol. Its IUPAC name is 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-ethylamino]propanoic acid
PubChem CID136958574
Molecular FormulaC9H14N4O3
Molecular Weight226.24 g/mol
Exact Mass226.11
IUPAC Name3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)c1nc[nH]c(=O)c1N
InChIInChI=1S/C9H14N4O3/c1-2-13(4-3-6(14)15)8-7(10)9(16)12-5-11-8/h5H,2-4,10H2,1H3,(H,14,15)(H,11,12,16)
InChIKeyWWNKJMXWPFMEKQ-UHFFFAOYSA-N
XLogP-0.35
TPSA112.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 5-0.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

7,9-Bis(2-carboxyethyl)guanine
CID 135554422
3-(6-oxo-7,8-dihydro-1H-purin-9-yl)propanoic acid
CID 136210025
3-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)propanoic acid
CID 136376235
2-Amino-8-methyl-4-oxo-3,5,6,7-tetrahydropteridine-6-carboxylic acid
CID 136316965
2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-[2-(dimethylamino)ethyl]amino]acetic acid
CID 136734034
3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]-N-methylpropanamide
CID 136914208
2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]acetic acid
CID 136958333
3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid
CID 136958369
4-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]butanoic acid
CID 136958395
3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
CID 136958402
3-[4-(5-amino-6-oxo-1H-pyrimidin-4-yl)piperazin-1-yl]propanoic acid
CID 136958456
3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-cyclopropylamino]propanoic acid
CID 136958490

Frequently Asked Questions

What is the IUPAC name of 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-ethylamino]propanoic acid?
The IUPAC name of 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-ethylamino]propanoic acid (CID 136958574) is 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-ethylamino]propanoic acid.
What is the SMILES notation for 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-ethylamino]propanoic acid?
The canonical SMILES for 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-ethylamino]propanoic acid is CCN(CCC(=O)O)c1nc[nH]c(=O)c1N.
What is the InChIKey of 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-ethylamino]propanoic acid?
The InChIKey is WWNKJMXWPFMEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O3/c1-2-13(4-3-6(14)15)8-7(10)9(16)12-5-11-8/h5H,2-4,10H2,1H3,(H,14,15)(H,11,12,16).
What are the key properties of 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-ethylamino]propanoic acid?
3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-ethylamino]propanoic acid has a molecular weight of 226.24 g/mol, XLogP of -0.35, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-ethylamino]propanoic acid is sourced from PubChem (CID 136958574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).