ethyl 4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoate

C11H17N3O3 — CID 136956741

IUPACethyl 4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoate
SMILESCCOC(=O)CCCNc1cc(=O)[nH]c(C)n1
InChIInChI=1S/C11H17N3O3/c1-3-17-11(16)5-4-6-12-9-7-10(15)14-8(2)13-9/h7H,3-6H2,1-2H3,(H2,12,13,14,15)
InChIKeyWCJLVFWJUZLTRS-UHFFFAOYSA-N
MW239.27 g/mol
LogP0.83
Rot. Bonds6

About ethyl 4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoate

ethyl 4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoate (PubChem CID 136956741) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is ethyl 4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoate
PubChem CID136956741
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Nameethyl 4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoate
SMILESCCOC(=O)CCCNc1cc(=O)[nH]c(C)n1
InChIInChI=1S/C11H17N3O3/c1-3-17-11(16)5-4-6-12-9-7-10(15)14-8(2)13-9/h7H,3-6H2,1-2H3,(H2,12,13,14,15)
InChIKeyWCJLVFWJUZLTRS-UHFFFAOYSA-N
XLogP0.83
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.83
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-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoate?
The IUPAC name of ethyl 4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoate (CID 136956741) is ethyl 4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoate.
What is the SMILES notation for ethyl 4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoate?
The canonical SMILES for ethyl 4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoate is CCOC(=O)CCCNc1cc(=O)[nH]c(C)n1.
What is the InChIKey of ethyl 4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoate?
The InChIKey is WCJLVFWJUZLTRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-3-17-11(16)5-4-6-12-9-7-10(15)14-8(2)13-9/h7H,3-6H2,1-2H3,(H2,12,13,14,15).
What are the key properties of ethyl 4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoate?
ethyl 4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoate has a molecular weight of 239.27 g/mol, XLogP of 0.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoate is sourced from PubChem (CID 136956741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).