1-(2-aminopyrimidin-5-yl)-4-azidobutane-1,2-diol

C8H12N6O2 — CID 171878981

IUPAC1-(2-aminopyrimidin-5-yl)-4-azidobutane-1,2-diol
SMILES[N-]=[N+]=NCCC(O)C(O)c1cnc(N)nc1
InChIInChI=1S/C8H12N6O2/c9-8-11-3-5(4-12-8)7(16)6(15)1-2-13-14-10/h3-4,6-7,15-16H,1-2H2,(H2,9,11,12)
InChIKeyOFKURPBXLXMIOR-UHFFFAOYSA-N
MW224.22 g/mol
LogP0.15
Rot. Bonds5

About 1-(2-aminopyrimidin-5-yl)-4-azidobutane-1,2-diol

1-(2-aminopyrimidin-5-yl)-4-azidobutane-1,2-diol (PubChem CID 171878981) has the molecular formula C8H12N6O2 and a molecular weight of 224.22 g/mol. Its IUPAC name is 1-(2-aminopyrimidin-5-yl)-4-azidobutane-1,2-diol.

Molecular Properties

Compound Name1-(2-aminopyrimidin-5-yl)-4-azidobutane-1,2-diol
PubChem CID171878981
Molecular FormulaC8H12N6O2
Molecular Weight224.22 g/mol
Exact Mass224.10
IUPAC Name1-(2-aminopyrimidin-5-yl)-4-azidobutane-1,2-diol
SMILES[N-]=[N+]=NCCC(O)C(O)c1cnc(N)nc1
InChIInChI=1S/C8H12N6O2/c9-8-11-3-5(4-12-8)7(16)6(15)1-2-13-14-10/h3-4,6-7,15-16H,1-2H2,(H2,9,11,12)
InChIKeyOFKURPBXLXMIOR-UHFFFAOYSA-N
XLogP0.15
TPSA141.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 50.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

4-azido-1-(2-fluoropyrimidin-5-yl)butane-1,2-diol
CID 171878905
4-azido-1-(2-chloropyrimidin-5-yl)butane-1,2-diol
CID 171878904
1-(5-amino-2-pyridinyl)-4-azidobutane-1,2-diol
CID 171878923
1-(2-amino-4-pyridinyl)-4-azidobutane-1,2-diol
CID 171878924
4-azido-1-(1H-pyrazol-4-yl)butane-1,2-diol
CID 171878849
4-azido-1-(5-hydroxy-3-pyridinyl)butane-1,2-diol
CID 171878967
4-azido-1-(6-nitro-3-pyridinyl)butane-1,2-diol
CID 171879453
1-(6-amino-4-methyl-3-pyridinyl)-4-azidobutane-1,2-diol
CID 171879144
5-(4-azido-1,2-dihydroxybutyl)-3-methylpyridine-2-carboxylic acid
CID 171879921
1-(4-amino-3-hydroxyphenyl)-4-azidobutane-1,2-diol
CID 171879233
4-azido-1-(5-bromo-3-pyridinyl)butane-1,2-diol
CID 171880522
4-azido-1-(4-sulfanylphenyl)butane-1,2-diol
CID 171878886

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminopyrimidin-5-yl)-4-azidobutane-1,2-diol?
The IUPAC name of 1-(2-aminopyrimidin-5-yl)-4-azidobutane-1,2-diol (CID 171878981) is 1-(2-aminopyrimidin-5-yl)-4-azidobutane-1,2-diol.
What is the SMILES notation for 1-(2-aminopyrimidin-5-yl)-4-azidobutane-1,2-diol?
The canonical SMILES for 1-(2-aminopyrimidin-5-yl)-4-azidobutane-1,2-diol is [N-]=[N+]=NCCC(O)C(O)c1cnc(N)nc1.
What is the InChIKey of 1-(2-aminopyrimidin-5-yl)-4-azidobutane-1,2-diol?
The InChIKey is OFKURPBXLXMIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N6O2/c9-8-11-3-5(4-12-8)7(16)6(15)1-2-13-14-10/h3-4,6-7,15-16H,1-2H2,(H2,9,11,12).
What are the key properties of 1-(2-aminopyrimidin-5-yl)-4-azidobutane-1,2-diol?
1-(2-aminopyrimidin-5-yl)-4-azidobutane-1,2-diol has a molecular weight of 224.22 g/mol, XLogP of 0.15, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminopyrimidin-5-yl)-4-azidobutane-1,2-diol is sourced from PubChem (CID 171878981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).