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

C8H12N4O3 — CID 136958554

IUPAC3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]propanoic acid
SMILESCN(CCC(=O)O)c1nc[nH]c(=O)c1N
InChIInChI=1S/C8H12N4O3/c1-12(3-2-5(13)14)7-6(9)8(15)11-4-10-7/h4H,2-3,9H2,1H3,(H,13,14)(H,10,11,15)
InChIKeyPYFWDNDCPAZXAX-UHFFFAOYSA-N
MW212.21 g/mol
LogP-0.74
Rot. Bonds4

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

3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]propanoic acid (PubChem CID 136958554) has the molecular formula C8H12N4O3 and a molecular weight of 212.21 g/mol. Its IUPAC name is 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]propanoic acid
PubChem CID136958554
Molecular FormulaC8H12N4O3
Molecular Weight212.21 g/mol
Exact Mass212.09
IUPAC Name3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]propanoic acid
SMILESCN(CCC(=O)O)c1nc[nH]c(=O)c1N
InChIInChI=1S/C8H12N4O3/c1-12(3-2-5(13)14)7-6(9)8(15)11-4-10-7/h4H,2-3,9H2,1H3,(H,13,14)(H,10,11,15)
InChIKeyPYFWDNDCPAZXAX-UHFFFAOYSA-N
XLogP-0.74
TPSA112.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 5-0.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-Amino-8-methyl-4-oxo-3,4,7,8-tetrahydropteridine-6-carboxylic acid
CID 135488841
3-[(4-amino-5-nitroso-6-oxo-1H-pyrimidin-2-yl)-methylamino]propanoic acid
CID 136085309
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)amino]butanoic acid
CID 136958376
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

Frequently Asked Questions

What is the IUPAC name of 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]propanoic acid?
The IUPAC name of 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]propanoic acid (CID 136958554) is 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]propanoic acid.
What is the SMILES notation for 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]propanoic acid?
The canonical SMILES for 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]propanoic acid is CN(CCC(=O)O)c1nc[nH]c(=O)c1N.
What is the InChIKey of 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]propanoic acid?
The InChIKey is PYFWDNDCPAZXAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O3/c1-12(3-2-5(13)14)7-6(9)8(15)11-4-10-7/h4H,2-3,9H2,1H3,(H,13,14)(H,10,11,15).
What are the key properties of 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]propanoic acid?
3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]propanoic acid has a molecular weight of 212.21 g/mol, XLogP of -0.74, 4 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)-methylamino]propanoic acid is sourced from PubChem (CID 136958554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).