methyl 6-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]hexanoate

C13H19N3O5 — CID 43623242

IUPACmethyl 6-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)Cc1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C13H19N3O5/c1-21-12(19)5-3-2-4-6-14-10(17)7-9-8-11(18)16-13(20)15-9/h8H,2-7H2,1H3,(H,14,17)(H2,15,16,18,20)
InChIKeyZCDIOPHQCUQLCN-UHFFFAOYSA-N
MW297.31 g/mol
LogP-0.54
Rot. Bonds8

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

methyl 6-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]hexanoate (PubChem CID 43623242) has the molecular formula C13H19N3O5 and a molecular weight of 297.31 g/mol. Its IUPAC name is methyl 6-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]hexanoate
PubChem CID43623242
Molecular FormulaC13H19N3O5
Molecular Weight297.31 g/mol
Exact Mass297.13
IUPAC Namemethyl 6-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)Cc1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C13H19N3O5/c1-21-12(19)5-3-2-4-6-14-10(17)7-9-8-11(18)16-13(20)15-9/h8H,2-7H2,1H3,(H,14,17)(H2,15,16,18,20)
InChIKeyZCDIOPHQCUQLCN-UHFFFAOYSA-N
XLogP-0.54
TPSA121.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 5-0.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 6-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]hexanoate with MolForge

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Related Compounds

6-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]hexanoic acid
CID 43352997
7-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]heptanoic acid
CID 43359030
methyl 6-[(2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]hexanoate
CID 43404577
2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]hexanoic acid
CID 43469863
methyl 6-[(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)amino]hexanoate
CID 43623228
methyl 3-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]propanoate
CID 60704853
methyl 4-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-methylamino]butanoate
CID 60714512
6-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-4-methylhexanoic acid
CID 64364329
ethyl 4-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]butanoate
CID 64580116
2-[[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]methyl]pentanoic acid
CID 65223162
2-[[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]methyl]-4-methylpentanoic acid
CID 80120197
3-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]hexanoic acid
CID 81980623

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]hexanoate?
The IUPAC name of methyl 6-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]hexanoate (CID 43623242) is methyl 6-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]hexanoate.
What is the SMILES notation for methyl 6-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]hexanoate?
The canonical SMILES for methyl 6-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]hexanoate is COC(=O)CCCCCNC(=O)Cc1cc(=O)[nH]c(=O)[nH]1.
What is the InChIKey of methyl 6-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]hexanoate?
The InChIKey is ZCDIOPHQCUQLCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O5/c1-21-12(19)5-3-2-4-6-14-10(17)7-9-8-11(18)16-13(20)15-9/h8H,2-7H2,1H3,(H,14,17)(H2,15,16,18,20).
What are the key properties of methyl 6-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]hexanoate?
methyl 6-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]hexanoate has a molecular weight of 297.31 g/mol, XLogP of -0.54, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]hexanoate is sourced from PubChem (CID 43623242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).