6-amino-2-(pyrimidin-2-ylmethyl)hexanoic acid

C11H17N3O2 — CID 104681371

IUPAC6-amino-2-(pyrimidin-2-ylmethyl)hexanoic acid
SMILESNCCCCC(Cc1ncccn1)C(=O)O
InChIInChI=1S/C11H17N3O2/c12-5-2-1-4-9(11(15)16)8-10-13-6-3-7-14-10/h3,6-7,9H,1-2,4-5,8,12H2,(H,15,16)
InChIKeyNYDKPUGAOCPJEZ-UHFFFAOYSA-N
MW223.28 g/mol
LogP0.85
Rot. Bonds7

About 6-amino-2-(pyrimidin-2-ylmethyl)hexanoic acid

6-amino-2-(pyrimidin-2-ylmethyl)hexanoic acid (PubChem CID 104681371) has the molecular formula C11H17N3O2 and a molecular weight of 223.28 g/mol. Its IUPAC name is 6-amino-2-(pyrimidin-2-ylmethyl)hexanoic acid.

Molecular Properties

Compound Name6-amino-2-(pyrimidin-2-ylmethyl)hexanoic acid
PubChem CID104681371
Molecular FormulaC11H17N3O2
Molecular Weight223.28 g/mol
Exact Mass223.13
IUPAC Name6-amino-2-(pyrimidin-2-ylmethyl)hexanoic acid
SMILESNCCCCC(Cc1ncccn1)C(=O)O
InChIInChI=1S/C11H17N3O2/c12-5-2-1-4-9(11(15)16)8-10-13-6-3-7-14-10/h3,6-7,9H,1-2,4-5,8,12H2,(H,15,16)
InChIKeyNYDKPUGAOCPJEZ-UHFFFAOYSA-N
XLogP0.85
TPSA89.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-amino-2-[(2-hydroxyphenyl)methyl]octanoic acid
CID 174936072
6-amino-2-[(4-chlorophenyl)methyl]hexanoic acid
CID 104681512
6-amino-2-[(3-bromophenyl)methyl]hexanoic acid
CID 104681509
6-amino-2-[(6-methoxy-2-pyridinyl)methyl]hexanoic acid
CID 113440531
2-(3-aminopropyl)-5-phenoxypentanoic acid
CID 104681090
6-amino-2-(2-hydroxyethyl)hexanoic acid
CID 104681384
6-amino-2-[(2,5-dimethylpyrazol-3-yl)methyl]hexanoic acid
CID 104681535
6-amino-2-[(3,4-dimethylphenyl)methyl]hexanoic acid
CID 104681350
2-[(4-methylphenyl)methyl]-3-pyrimidin-2-ylpropanoic acid
CID 79418377
6-amino-2-[[3-(trifluoromethyl)phenyl]methyl]hexanoic acid
CID 104681546
6-amino-2-ethylhexanoic acid;azane
CID 88821488
(2R)-7-amino-2-(sulfanylmethyl)heptanoic acid
CID 71737799

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-(pyrimidin-2-ylmethyl)hexanoic acid?
The IUPAC name of 6-amino-2-(pyrimidin-2-ylmethyl)hexanoic acid (CID 104681371) is 6-amino-2-(pyrimidin-2-ylmethyl)hexanoic acid.
What is the SMILES notation for 6-amino-2-(pyrimidin-2-ylmethyl)hexanoic acid?
The canonical SMILES for 6-amino-2-(pyrimidin-2-ylmethyl)hexanoic acid is NCCCCC(Cc1ncccn1)C(=O)O.
What is the InChIKey of 6-amino-2-(pyrimidin-2-ylmethyl)hexanoic acid?
The InChIKey is NYDKPUGAOCPJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2/c12-5-2-1-4-9(11(15)16)8-10-13-6-3-7-14-10/h3,6-7,9H,1-2,4-5,8,12H2,(H,15,16).
What are the key properties of 6-amino-2-(pyrimidin-2-ylmethyl)hexanoic acid?
6-amino-2-(pyrimidin-2-ylmethyl)hexanoic acid has a molecular weight of 223.28 g/mol, XLogP of 0.85, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-(pyrimidin-2-ylmethyl)hexanoic acid is sourced from PubChem (CID 104681371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).