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

C10H15N3O3 — CID 136956743

IUPACethyl 4-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoate
SMILESCCOC(=O)CCCNc1cc(=O)[nH]cn1
InChIInChI=1S/C10H15N3O3/c1-2-16-10(15)4-3-5-11-8-6-9(14)13-7-12-8/h6-7H,2-5H2,1H3,(H2,11,12,13,14)
InChIKeyXWDUIIBYFNGYRK-UHFFFAOYSA-N
MW225.25 g/mol
LogP0.53
Rot. Bonds6

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

ethyl 4-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoate (PubChem CID 136956743) has the molecular formula C10H15N3O3 and a molecular weight of 225.25 g/mol. Its IUPAC name is ethyl 4-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoate
PubChem CID136956743
Molecular FormulaC10H15N3O3
Molecular Weight225.25 g/mol
Exact Mass225.11
IUPAC Nameethyl 4-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoate
SMILESCCOC(=O)CCCNc1cc(=O)[nH]cn1
InChIInChI=1S/C10H15N3O3/c1-2-16-10(15)4-3-5-11-8-6-9(14)13-7-12-8/h6-7H,2-5H2,1H3,(H2,11,12,13,14)
InChIKeyXWDUIIBYFNGYRK-UHFFFAOYSA-N
XLogP0.53
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoate?
The IUPAC name of ethyl 4-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoate (CID 136956743) is ethyl 4-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoate.
What is the SMILES notation for ethyl 4-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoate?
The canonical SMILES for ethyl 4-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoate is CCOC(=O)CCCNc1cc(=O)[nH]cn1.
What is the InChIKey of ethyl 4-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoate?
The InChIKey is XWDUIIBYFNGYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O3/c1-2-16-10(15)4-3-5-11-8-6-9(14)13-7-12-8/h6-7H,2-5H2,1H3,(H2,11,12,13,14).
What are the key properties of ethyl 4-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoate?
ethyl 4-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoate has a molecular weight of 225.25 g/mol, XLogP of 0.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoate is sourced from PubChem (CID 136956743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).