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

C9H12N4O3 — CID 136959240

IUPAC2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)c1nc[nH]c(=O)c1N
InChIInChI=1S/C9H12N4O3/c1-2-3-13(4-6(14)15)8-7(10)9(16)12-5-11-8/h2,5H,1,3-4,10H2,(H,14,15)(H,11,12,16)
InChIKeyHZRKKJKQGCVUKZ-UHFFFAOYSA-N
MW224.22 g/mol
LogP-0.57
Rot. Bonds5

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

2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-prop-2-enylamino]acetic acid (PubChem CID 136959240) has the molecular formula C9H12N4O3 and a molecular weight of 224.22 g/mol. Its IUPAC name is 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-prop-2-enylamino]acetic acid
PubChem CID136959240
Molecular FormulaC9H12N4O3
Molecular Weight224.22 g/mol
Exact Mass224.09
IUPAC Name2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)c1nc[nH]c(=O)c1N
InChIInChI=1S/C9H12N4O3/c1-2-3-13(4-6(14)15)8-7(10)9(16)12-5-11-8/h2,5H,1,3-4,10H2,(H,14,15)(H,11,12,16)
InChIKeyHZRKKJKQGCVUKZ-UHFFFAOYSA-N
XLogP-0.57
TPSA112.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 5-0.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-prop-2-enylamino]acetic acid (CID 136959240) is 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-prop-2-enylamino]acetic acid is C=CCN(CC(=O)O)c1nc[nH]c(=O)c1N.
What is the InChIKey of 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-prop-2-enylamino]acetic acid?
The InChIKey is HZRKKJKQGCVUKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O3/c1-2-3-13(4-6(14)15)8-7(10)9(16)12-5-11-8/h2,5H,1,3-4,10H2,(H,14,15)(H,11,12,16).
What are the key properties of 2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-prop-2-enylamino]acetic acid?
2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-prop-2-enylamino]acetic acid has a molecular weight of 224.22 g/mol, XLogP of -0.57, 5 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)-prop-2-enylamino]acetic acid is sourced from PubChem (CID 136959240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).