2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]propanoic acid

C8H12N4O3 — CID 136958765

IUPAC2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)c1nc[nH]c(=O)c1N
InChIInChI=1S/C8H12N4O3/c1-4(8(14)15)12(2)6-5(9)7(13)11-3-10-6/h3-4H,9H2,1-2H3,(H,14,15)(H,10,11,13)
InChIKeyXYQNWWBZIYOJDN-UHFFFAOYSA-N
MW212.21 g/mol
LogP-0.74
Rot. Bonds3

About 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]propanoic acid

2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]propanoic acid (PubChem CID 136958765) has the molecular formula C8H12N4O3 and a molecular weight of 212.21 g/mol. Its IUPAC name is 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]propanoic acid
PubChem CID136958765
Molecular FormulaC8H12N4O3
Molecular Weight212.21 g/mol
Exact Mass212.09
IUPAC Name2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)c1nc[nH]c(=O)c1N
InChIInChI=1S/C8H12N4O3/c1-4(8(14)15)12(2)6-5(9)7(13)11-3-10-6/h3-4H,9H2,1-2H3,(H,14,15)(H,10,11,13)
InChIKeyXYQNWWBZIYOJDN-UHFFFAOYSA-N
XLogP-0.74
TPSA112.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
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

N-(6-amino-3-methyl-5-nitroso-4-oxo-3,4-dihydropyrimidin-2-yl)alanine
CID 6712239
2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 136959228
2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 136959289
2-[(4-Amino-1-methyl-5-nitroso-6-oxo-pyrimidin-2-yl)amino]propanoic acid
CID 378837
potassium (2S)-2-[(4-amino-1-methyl-5-nitroso-6-oxopyrimidin-2-yl)amino]propanoic acid
CID 54602106
3-(6-oxo-7,8-dihydro-1H-purin-9-yl)propanoic acid
CID 136210025
2-(6-oxo-7,8-dihydro-1H-purin-9-yl)acetic acid
CID 136441219
2-[(4-amino-6-oxo-1H-pyrimidin-5-yl)amino]acetic acid
CID 136612221
CID 6331251
CID 6331251
CID 11970071
CID 11970071
Potassium 2-[(4-amino-1-methyl-5-nitroso-6-oxopyrimidin-2-yl)amino]propanoic acid
CID 54611539
(2R)-2-[(4-amino-1-methyl-5-nitroso-6-oxopyrimidin-2-yl)amino]propanoic acid
CID 92297640

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]propanoic acid?
The IUPAC name of 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]propanoic acid (CID 136958765) is 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]propanoic acid.
What is the SMILES notation for 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]propanoic acid?
The canonical SMILES for 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]propanoic acid is CC(C(=O)O)N(C)c1nc[nH]c(=O)c1N.
What is the InChIKey of 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]propanoic acid?
The InChIKey is XYQNWWBZIYOJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O3/c1-4(8(14)15)12(2)6-5(9)7(13)11-3-10-6/h3-4H,9H2,1-2H3,(H,14,15)(H,10,11,13).
What are the key properties of 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]propanoic acid?
2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]propanoic acid has a molecular weight of 212.21 g/mol, XLogP of -0.74, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]propanoic acid is sourced from PubChem (CID 136958765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).