6-[[2-[methyl(pyrimidin-2-yl)amino]acetyl]amino]hexanoic acid

C13H20N4O3 — CID 43352886

IUPAC6-[[2-[methyl(pyrimidin-2-yl)amino]acetyl]amino]hexanoic acid
SMILESCN(CC(=O)NCCCCCC(=O)O)c1ncccn1
InChIInChI=1S/C13H20N4O3/c1-17(13-15-8-5-9-16-13)10-11(18)14-7-4-2-3-6-12(19)20/h5,8-9H,2-4,6-7,10H2,1H3,(H,14,18)(H,19,20)
InChIKeyALMJYRGIUJWOOT-UHFFFAOYSA-N
MW280.33 g/mol
LogP0.67
Rot. Bonds9

About 6-[[2-[methyl(pyrimidin-2-yl)amino]acetyl]amino]hexanoic acid

6-[[2-[methyl(pyrimidin-2-yl)amino]acetyl]amino]hexanoic acid (PubChem CID 43352886) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is 6-[[2-[methyl(pyrimidin-2-yl)amino]acetyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[2-[methyl(pyrimidin-2-yl)amino]acetyl]amino]hexanoic acid
PubChem CID43352886
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name6-[[2-[methyl(pyrimidin-2-yl)amino]acetyl]amino]hexanoic acid
SMILESCN(CC(=O)NCCCCCC(=O)O)c1ncccn1
InChIInChI=1S/C13H20N4O3/c1-17(13-15-8-5-9-16-13)10-11(18)14-7-4-2-3-6-12(19)20/h5,8-9H,2-4,6-7,10H2,1H3,(H,14,18)(H,19,20)
InChIKeyALMJYRGIUJWOOT-UHFFFAOYSA-N
XLogP0.67
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 50.67
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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Related Compounds

N-(3-hydroxypropyl)-2-[methyl(pyrimidin-2-yl)amino]acetamide
CID 43500389
2-[2-[[2-[methyl(pyrimidin-2-yl)amino]acetyl]amino]ethoxy]acetic acid
CID 79457446
2-methyl-3-[[2-[methyl(pyrimidin-2-yl)amino]acetyl]amino]propanoic acid
CID 62675666
N-[(2S)-2-hydroxypropyl]-2-[methyl(pyrimidin-2-yl)amino]acetamide
CID 83057842
2-[methyl(pyrimidin-2-yl)amino]-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]acetamide
CID 64530410
8-[(3-methylpyridine-2-carbonyl)amino]octanoic acid
CID 120535627
N-butyl-2-[(5-chloropyrimidin-2-yl)-methylamino]acetamide
CID 134710890
12-[[14-(11-carboxyundecylamino)-14-oxotetradecanoyl]amino]dodecanoic acid
CID 139798562
9-[6-(8-carboxyoctanoylamino)hexylamino]-9-oxononanoic acid
CID 139798563
5-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]pentanoic acid
CID 119234156
6-(pyridine-2-carbonylamino)hexanoic acid
CID 16792895
3-[ethyl-[2-[methyl(pyrimidin-2-yl)amino]acetyl]amino]propanoic acid
CID 61007981

Frequently Asked Questions

What is the IUPAC name of 6-[[2-[methyl(pyrimidin-2-yl)amino]acetyl]amino]hexanoic acid?
The IUPAC name of 6-[[2-[methyl(pyrimidin-2-yl)amino]acetyl]amino]hexanoic acid (CID 43352886) is 6-[[2-[methyl(pyrimidin-2-yl)amino]acetyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[2-[methyl(pyrimidin-2-yl)amino]acetyl]amino]hexanoic acid?
The canonical SMILES for 6-[[2-[methyl(pyrimidin-2-yl)amino]acetyl]amino]hexanoic acid is CN(CC(=O)NCCCCCC(=O)O)c1ncccn1.
What is the InChIKey of 6-[[2-[methyl(pyrimidin-2-yl)amino]acetyl]amino]hexanoic acid?
The InChIKey is ALMJYRGIUJWOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-17(13-15-8-5-9-16-13)10-11(18)14-7-4-2-3-6-12(19)20/h5,8-9H,2-4,6-7,10H2,1H3,(H,14,18)(H,19,20).
What are the key properties of 6-[[2-[methyl(pyrimidin-2-yl)amino]acetyl]amino]hexanoic acid?
6-[[2-[methyl(pyrimidin-2-yl)amino]acetyl]amino]hexanoic acid has a molecular weight of 280.33 g/mol, XLogP of 0.67, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[methyl(pyrimidin-2-yl)amino]acetyl]amino]hexanoic acid is sourced from PubChem (CID 43352886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).