ethyl 4-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]butanoate

C11H17N3O4 — CID 136959023

IUPACethyl 4-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]butanoate
SMILESCCOC(=O)CCCNc1nc[nH]c(=O)c1OC
InChIInChI=1S/C11H17N3O4/c1-3-18-8(15)5-4-6-12-10-9(17-2)11(16)14-7-13-10/h7H,3-6H2,1-2H3,(H2,12,13,14,16)
InChIKeyLJNQRBQDLBFYIC-UHFFFAOYSA-N
MW255.27 g/mol
LogP0.53
Rot. Bonds7

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

ethyl 4-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]butanoate (PubChem CID 136959023) has the molecular formula C11H17N3O4 and a molecular weight of 255.27 g/mol. Its IUPAC name is ethyl 4-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]butanoate
PubChem CID136959023
Molecular FormulaC11H17N3O4
Molecular Weight255.27 g/mol
Exact Mass255.12
IUPAC Nameethyl 4-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]butanoate
SMILESCCOC(=O)CCCNc1nc[nH]c(=O)c1OC
InChIInChI=1S/C11H17N3O4/c1-3-18-8(15)5-4-6-12-10-9(17-2)11(16)14-7-13-10/h7H,3-6H2,1-2H3,(H2,12,13,14,16)
InChIKeyLJNQRBQDLBFYIC-UHFFFAOYSA-N
XLogP0.53
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]butanoate?
The IUPAC name of ethyl 4-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]butanoate (CID 136959023) is ethyl 4-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]butanoate.
What is the SMILES notation for ethyl 4-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]butanoate?
The canonical SMILES for ethyl 4-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]butanoate is CCOC(=O)CCCNc1nc[nH]c(=O)c1OC.
What is the InChIKey of ethyl 4-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]butanoate?
The InChIKey is LJNQRBQDLBFYIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4/c1-3-18-8(15)5-4-6-12-10-9(17-2)11(16)14-7-13-10/h7H,3-6H2,1-2H3,(H2,12,13,14,16).
What are the key properties of ethyl 4-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]butanoate?
ethyl 4-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]butanoate has a molecular weight of 255.27 g/mol, XLogP of 0.53, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]butanoate is sourced from PubChem (CID 136959023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).