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

C9H13N3O3 — CID 136956416

IUPACethyl 3-[(6-oxo-1H-pyrimidin-4-yl)amino]propanoate
SMILESCCOC(=O)CCNc1cc(=O)[nH]cn1
InChIInChI=1S/C9H13N3O3/c1-2-15-9(14)3-4-10-7-5-8(13)12-6-11-7/h5-6H,2-4H2,1H3,(H2,10,11,12,13)
InChIKeyQEOGMZLDXSNHNN-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.14
Rot. Bonds5

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

ethyl 3-[(6-oxo-1H-pyrimidin-4-yl)amino]propanoate (PubChem CID 136956416) has the molecular formula C9H13N3O3 and a molecular weight of 211.22 g/mol. Its IUPAC name is ethyl 3-[(6-oxo-1H-pyrimidin-4-yl)amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(6-oxo-1H-pyrimidin-4-yl)amino]propanoate
PubChem CID136956416
Molecular FormulaC9H13N3O3
Molecular Weight211.22 g/mol
Exact Mass211.10
IUPAC Nameethyl 3-[(6-oxo-1H-pyrimidin-4-yl)amino]propanoate
SMILESCCOC(=O)CCNc1cc(=O)[nH]cn1
InChIInChI=1S/C9H13N3O3/c1-2-15-9(14)3-4-10-7-5-8(13)12-6-11-7/h5-6H,2-4H2,1H3,(H2,10,11,12,13)
InChIKeyQEOGMZLDXSNHNN-UHFFFAOYSA-N
XLogP0.14
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(6-oxo-1H-pyrimidin-4-yl)amino]propanoate?
The IUPAC name of ethyl 3-[(6-oxo-1H-pyrimidin-4-yl)amino]propanoate (CID 136956416) is ethyl 3-[(6-oxo-1H-pyrimidin-4-yl)amino]propanoate.
What is the SMILES notation for ethyl 3-[(6-oxo-1H-pyrimidin-4-yl)amino]propanoate?
The canonical SMILES for ethyl 3-[(6-oxo-1H-pyrimidin-4-yl)amino]propanoate is CCOC(=O)CCNc1cc(=O)[nH]cn1.
What is the InChIKey of ethyl 3-[(6-oxo-1H-pyrimidin-4-yl)amino]propanoate?
The InChIKey is QEOGMZLDXSNHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3/c1-2-15-9(14)3-4-10-7-5-8(13)12-6-11-7/h5-6H,2-4H2,1H3,(H2,10,11,12,13).
What are the key properties of ethyl 3-[(6-oxo-1H-pyrimidin-4-yl)amino]propanoate?
ethyl 3-[(6-oxo-1H-pyrimidin-4-yl)amino]propanoate has a molecular weight of 211.22 g/mol, XLogP of 0.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(6-oxo-1H-pyrimidin-4-yl)amino]propanoate is sourced from PubChem (CID 136956416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).