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

C8H12N4O3 — CID 136958777

IUPAC3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylpropanoic acid
SMILESCC(CNc1nc[nH]c(=O)c1N)C(=O)O
InChIInChI=1S/C8H12N4O3/c1-4(8(14)15)2-10-6-5(9)7(13)12-3-11-6/h3-4H,2,9H2,1H3,(H,14,15)(H2,10,11,12,13)
InChIKeyTVFWRSIQMHPQQF-UHFFFAOYSA-N
MW212.21 g/mol
LogP-0.52
Rot. Bonds4

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

3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylpropanoic acid (PubChem CID 136958777) 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)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylpropanoic acid
PubChem CID136958777
Molecular FormulaC8H12N4O3
Molecular Weight212.21 g/mol
Exact Mass212.09
IUPAC Name3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylpropanoic acid
SMILESCC(CNc1nc[nH]c(=O)c1N)C(=O)O
InChIInChI=1S/C8H12N4O3/c1-4(8(14)15)2-10-6-5(9)7(13)12-3-11-6/h3-4H,2,9H2,1H3,(H,14,15)(H2,10,11,12,13)
InChIKeyTVFWRSIQMHPQQF-UHFFFAOYSA-N
XLogP-0.52
TPSA121.10 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 5-0.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylpropanoic acid (CID 136958777) is 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylpropanoic acid is CC(CNc1nc[nH]c(=O)c1N)C(=O)O.
What is the InChIKey of 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylpropanoic acid?
The InChIKey is TVFWRSIQMHPQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O3/c1-4(8(14)15)2-10-6-5(9)7(13)12-3-11-6/h3-4H,2,9H2,1H3,(H,14,15)(H2,10,11,12,13).
What are the key properties of 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylpropanoic acid?
3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-2-methylpropanoic acid has a molecular weight of 212.21 g/mol, XLogP of -0.52, 4 rotatable bonds, 4 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)amino]-2-methylpropanoic acid is sourced from PubChem (CID 136958777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).