methyl 6-[(6-oxo-1H-pyrimidin-4-yl)amino]hexanoate

C11H17N3O3 — CID 137007487

IUPACmethyl 6-[(6-oxo-1H-pyrimidin-4-yl)amino]hexanoate
SMILESCOC(=O)CCCCCNc1cc(=O)[nH]cn1
InChIInChI=1S/C11H17N3O3/c1-17-11(16)5-3-2-4-6-12-9-7-10(15)14-8-13-9/h7-8H,2-6H2,1H3,(H2,12,13,14,15)
InChIKeyWZXWIXFIMKUQNC-UHFFFAOYSA-N
MW239.27 g/mol
LogP0.92
Rot. Bonds7

About methyl 6-[(6-oxo-1H-pyrimidin-4-yl)amino]hexanoate

methyl 6-[(6-oxo-1H-pyrimidin-4-yl)amino]hexanoate (PubChem CID 137007487) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is methyl 6-[(6-oxo-1H-pyrimidin-4-yl)amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[(6-oxo-1H-pyrimidin-4-yl)amino]hexanoate
PubChem CID137007487
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Namemethyl 6-[(6-oxo-1H-pyrimidin-4-yl)amino]hexanoate
SMILESCOC(=O)CCCCCNc1cc(=O)[nH]cn1
InChIInChI=1S/C11H17N3O3/c1-17-11(16)5-3-2-4-6-12-9-7-10(15)14-8-13-9/h7-8H,2-6H2,1H3,(H2,12,13,14,15)
InChIKeyWZXWIXFIMKUQNC-UHFFFAOYSA-N
XLogP0.92
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.92
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 methyl 6-[(6-oxo-1H-pyrimidin-4-yl)amino]hexanoate?
The IUPAC name of methyl 6-[(6-oxo-1H-pyrimidin-4-yl)amino]hexanoate (CID 137007487) is methyl 6-[(6-oxo-1H-pyrimidin-4-yl)amino]hexanoate.
What is the SMILES notation for methyl 6-[(6-oxo-1H-pyrimidin-4-yl)amino]hexanoate?
The canonical SMILES for methyl 6-[(6-oxo-1H-pyrimidin-4-yl)amino]hexanoate is COC(=O)CCCCCNc1cc(=O)[nH]cn1.
What is the InChIKey of methyl 6-[(6-oxo-1H-pyrimidin-4-yl)amino]hexanoate?
The InChIKey is WZXWIXFIMKUQNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-17-11(16)5-3-2-4-6-12-9-7-10(15)14-8-13-9/h7-8H,2-6H2,1H3,(H2,12,13,14,15).
What are the key properties of methyl 6-[(6-oxo-1H-pyrimidin-4-yl)amino]hexanoate?
methyl 6-[(6-oxo-1H-pyrimidin-4-yl)amino]hexanoate has a molecular weight of 239.27 g/mol, XLogP of 0.92, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(6-oxo-1H-pyrimidin-4-yl)amino]hexanoate is sourced from PubChem (CID 137007487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).