3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-ethylamino]-2-methylpropanoic acid

C10H16N4O3 — CID 136958818

IUPAC3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-ethylamino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)c1nc[nH]c(=O)c1N
InChIInChI=1S/C10H16N4O3/c1-3-14(4-6(2)10(16)17)8-7(11)9(15)13-5-12-8/h5-6H,3-4,11H2,1-2H3,(H,16,17)(H,12,13,15)
InChIKeyTVDHLPQBMYEVCP-UHFFFAOYSA-N
MW240.26 g/mol
LogP-0.10
Rot. Bonds5

About 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-ethylamino]-2-methylpropanoic acid

3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-ethylamino]-2-methylpropanoic acid (PubChem CID 136958818) has the molecular formula C10H16N4O3 and a molecular weight of 240.26 g/mol. Its IUPAC name is 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-ethylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-ethylamino]-2-methylpropanoic acid
PubChem CID136958818
Molecular FormulaC10H16N4O3
Molecular Weight240.26 g/mol
Exact Mass240.12
IUPAC Name3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-ethylamino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)c1nc[nH]c(=O)c1N
InChIInChI=1S/C10H16N4O3/c1-3-14(4-6(2)10(16)17)8-7(11)9(15)13-5-12-8/h5-6H,3-4,11H2,1-2H3,(H,16,17)(H,12,13,15)
InChIKeyTVDHLPQBMYEVCP-UHFFFAOYSA-N
XLogP-0.10
TPSA112.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 5-0.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-(6-oxo-7,8-dihydro-1H-purin-9-yl)propanoic acid
CID 136210025
5-amino-4-[bis(2-methylpropyl)amino]-1H-pyrimidin-6-one
CID 135568292
(3S,4S)-1-(5-amino-6-oxo-1H-pyrimidin-4-yl)-4-methylpyrrolidine-3-carboxylic acid
CID 136689836
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)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
3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-propan-2-ylamino]propanoic acid
CID 136958507
2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-butan-2-ylamino]acetic acid
CID 136958532
3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]propanoic acid
CID 136958554

Frequently Asked Questions

What is the IUPAC name of 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-ethylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-ethylamino]-2-methylpropanoic acid (CID 136958818) is 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-ethylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-ethylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-ethylamino]-2-methylpropanoic acid is CCN(CC(C)C(=O)O)c1nc[nH]c(=O)c1N.
What is the InChIKey of 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-ethylamino]-2-methylpropanoic acid?
The InChIKey is TVDHLPQBMYEVCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O3/c1-3-14(4-6(2)10(16)17)8-7(11)9(15)13-5-12-8/h5-6H,3-4,11H2,1-2H3,(H,16,17)(H,12,13,15).
What are the key properties of 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-ethylamino]-2-methylpropanoic acid?
3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-ethylamino]-2-methylpropanoic acid has a molecular weight of 240.26 g/mol, XLogP of -0.10, 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]-2-methylpropanoic acid is sourced from PubChem (CID 136958818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).