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

C9H12BrN3O3 — CID 136956415

IUPACethyl 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]propanoate
SMILESCCOC(=O)CCNc1nc[nH]c(=O)c1Br
InChIInChI=1S/C9H12BrN3O3/c1-2-16-6(14)3-4-11-8-7(10)9(15)13-5-12-8/h5H,2-4H2,1H3,(H2,11,12,13,15)
InChIKeyWYYHKJHBRYBALE-UHFFFAOYSA-N
MW290.12 g/mol
LogP0.90
Rot. Bonds5

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

ethyl 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]propanoate (PubChem CID 136956415) has the molecular formula C9H12BrN3O3 and a molecular weight of 290.12 g/mol. Its IUPAC name is ethyl 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]propanoate
PubChem CID136956415
Molecular FormulaC9H12BrN3O3
Molecular Weight290.12 g/mol
Exact Mass289.01
IUPAC Nameethyl 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]propanoate
SMILESCCOC(=O)CCNc1nc[nH]c(=O)c1Br
InChIInChI=1S/C9H12BrN3O3/c1-2-16-6(14)3-4-11-8-7(10)9(15)13-5-12-8/h5H,2-4H2,1H3,(H2,11,12,13,15)
InChIKeyWYYHKJHBRYBALE-UHFFFAOYSA-N
XLogP0.90
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.12
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]propanoate?
The IUPAC name of ethyl 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]propanoate (CID 136956415) is ethyl 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]propanoate.
What is the SMILES notation for ethyl 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]propanoate?
The canonical SMILES for ethyl 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]propanoate is CCOC(=O)CCNc1nc[nH]c(=O)c1Br.
What is the InChIKey of ethyl 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]propanoate?
The InChIKey is WYYHKJHBRYBALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN3O3/c1-2-16-6(14)3-4-11-8-7(10)9(15)13-5-12-8/h5H,2-4H2,1H3,(H2,11,12,13,15).
What are the key properties of ethyl 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]propanoate?
ethyl 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]propanoate has a molecular weight of 290.12 g/mol, XLogP of 0.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]propanoate is sourced from PubChem (CID 136956415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).