ethyl 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]propanoate

C9H14N4O3 — CID 136958716

IUPACethyl 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]propanoate
SMILESCCOC(=O)CCNc1nc[nH]c(=O)c1N
InChIInChI=1S/C9H14N4O3/c1-2-16-6(14)3-4-11-8-7(10)9(15)13-5-12-8/h5H,2-4,10H2,1H3,(H2,11,12,13,15)
InChIKeyFBEWYUJSQJKWHS-UHFFFAOYSA-N
MW226.24 g/mol
LogP-0.28
Rot. Bonds5

About ethyl 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]propanoate

ethyl 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]propanoate (PubChem CID 136958716) has the molecular formula C9H14N4O3 and a molecular weight of 226.24 g/mol. Its IUPAC name is ethyl 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]propanoate
PubChem CID136958716
Molecular FormulaC9H14N4O3
Molecular Weight226.24 g/mol
Exact Mass226.11
IUPAC Nameethyl 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]propanoate
SMILESCCOC(=O)CCNc1nc[nH]c(=O)c1N
InChIInChI=1S/C9H14N4O3/c1-2-16-6(14)3-4-11-8-7(10)9(15)13-5-12-8/h5H,2-4,10H2,1H3,(H2,11,12,13,15)
InChIKeyFBEWYUJSQJKWHS-UHFFFAOYSA-N
XLogP-0.28
TPSA110.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 5-0.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]propanoate?
The IUPAC name of ethyl 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]propanoate (CID 136958716) is ethyl 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]propanoate.
What is the SMILES notation for ethyl 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]propanoate?
The canonical SMILES for ethyl 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]propanoate is CCOC(=O)CCNc1nc[nH]c(=O)c1N.
What is the InChIKey of ethyl 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]propanoate?
The InChIKey is FBEWYUJSQJKWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O3/c1-2-16-6(14)3-4-11-8-7(10)9(15)13-5-12-8/h5H,2-4,10H2,1H3,(H2,11,12,13,15).
What are the key properties of ethyl 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]propanoate?
ethyl 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]propanoate has a molecular weight of 226.24 g/mol, XLogP of -0.28, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]propanoate is sourced from PubChem (CID 136958716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).