methyl 6-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]hexanoate

C13H19N3O5 — CID 43408440

IUPACmethyl 6-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)Cn1ccc(=O)[nH]c1=O
InChIInChI=1S/C13H19N3O5/c1-21-12(19)5-3-2-4-7-14-11(18)9-16-8-6-10(17)15-13(16)20/h6,8H,2-5,7,9H2,1H3,(H,14,18)(H,15,17,20)
InChIKeyKMSVKUWSRUBJSD-UHFFFAOYSA-N
MW297.31 g/mol
LogP-0.61
Rot. Bonds8

About methyl 6-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]hexanoate

methyl 6-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]hexanoate (PubChem CID 43408440) has the molecular formula C13H19N3O5 and a molecular weight of 297.31 g/mol. Its IUPAC name is methyl 6-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]hexanoate
PubChem CID43408440
Molecular FormulaC13H19N3O5
Molecular Weight297.31 g/mol
Exact Mass297.13
IUPAC Namemethyl 6-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)Cn1ccc(=O)[nH]c1=O
InChIInChI=1S/C13H19N3O5/c1-21-12(19)5-3-2-4-7-14-11(18)9-16-8-6-10(17)15-13(16)20/h6,8H,2-5,7,9H2,1H3,(H,14,18)(H,15,17,20)
InChIKeyKMSVKUWSRUBJSD-UHFFFAOYSA-N
XLogP-0.61
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 5-0.61
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 methyl 6-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]hexanoate?
The IUPAC name of methyl 6-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]hexanoate (CID 43408440) is methyl 6-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]hexanoate.
What is the SMILES notation for methyl 6-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]hexanoate?
The canonical SMILES for methyl 6-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]hexanoate is COC(=O)CCCCCNC(=O)Cn1ccc(=O)[nH]c1=O.
What is the InChIKey of methyl 6-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]hexanoate?
The InChIKey is KMSVKUWSRUBJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O5/c1-21-12(19)5-3-2-4-7-14-11(18)9-16-8-6-10(17)15-13(16)20/h6,8H,2-5,7,9H2,1H3,(H,14,18)(H,15,17,20).
What are the key properties of methyl 6-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]hexanoate?
methyl 6-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]hexanoate has a molecular weight of 297.31 g/mol, XLogP of -0.61, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]amino]hexanoate is sourced from PubChem (CID 43408440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).