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

C8H12N4O3 — CID 136958561

IUPAC2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-ethylamino]acetic acid
SMILESCCN(CC(=O)O)c1nc[nH]c(=O)c1N
InChIInChI=1S/C8H12N4O3/c1-2-12(3-5(13)14)7-6(9)8(15)11-4-10-7/h4H,2-3,9H2,1H3,(H,13,14)(H,10,11,15)
InChIKeyCLTBQXYHQGEISO-UHFFFAOYSA-N
MW212.21 g/mol
LogP-0.74
Rot. Bonds4

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

2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-ethylamino]acetic acid (PubChem CID 136958561) 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)-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-ethylamino]acetic acid
PubChem CID136958561
Molecular FormulaC8H12N4O3
Molecular Weight212.21 g/mol
Exact Mass212.09
IUPAC Name2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-ethylamino]acetic acid
SMILESCCN(CC(=O)O)c1nc[nH]c(=O)c1N
InChIInChI=1S/C8H12N4O3/c1-2-12(3-5(13)14)7-6(9)8(15)11-4-10-7/h4H,2-3,9H2,1H3,(H,13,14)(H,10,11,15)
InChIKeyCLTBQXYHQGEISO-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

N-(6-amino-3-methyl-5-nitroso-4-oxo-3,4-dihydropyrimidin-2-yl)glycine
CID 402907
N-(6-amino-3,4-dihydro-3-methyl-5-nitroso-4-oxopyrimidin-2-yl)glycylglycinate
CID 101117450
N-(6-Amino-3,4-dihydro-3-methyl-5-nitroso-4-oxopyrimidin-2-yl)glycine Dihydrate
CID 139055557
2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 136959228
2-(7,9-Dimethyl-6,8-dioxopurin-1-yl)acetic acid
CID 118436869
2-(9-methyl-6,8-dioxo-7H-purin-1-yl)acetic acid
CID 118436924
2-(2-amino-6-oxo-7,8-dihydro-1H-purin-9-yl)acetic acid
CID 136388110
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
[C-[[4-(ethylamino)-5-(methylamino)-6-oxopyrimidin-1-yl]methyl]-N-methylcarbonimidoyl] acetate
CID 142358029
N-[2-[(2-amino-4-hydroxy-6-oxo-1H-pyrimidin-5-yl)amino]-2-oxoethyl]-N-ethylcarbamate
CID 57371879
[2-[(2-amino-4-hydroxy-6-oxo-1H-pyrimidin-5-yl)amino]-2-oxoethyl]-ethylcarbamic acid
CID 57371880

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-ethylamino]acetic acid?
The IUPAC name of 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-ethylamino]acetic acid (CID 136958561) is 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-ethylamino]acetic acid.
What is the SMILES notation for 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-ethylamino]acetic acid?
The canonical SMILES for 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-ethylamino]acetic acid is CCN(CC(=O)O)c1nc[nH]c(=O)c1N.
What is the InChIKey of 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-ethylamino]acetic acid?
The InChIKey is CLTBQXYHQGEISO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O3/c1-2-12(3-5(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 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-ethylamino]acetic acid?
2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-ethylamino]acetic 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 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-ethylamino]acetic acid is sourced from PubChem (CID 136958561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).