4-azido-1-(2-chloropyrimidin-5-yl)butane-1,2-diol

C8H10ClN5O2 — CID 171878904

IUPAC4-azido-1-(2-chloropyrimidin-5-yl)butane-1,2-diol
SMILES[N-]=[N+]=NCCC(O)C(O)c1cnc(Cl)nc1
InChIInChI=1S/C8H10ClN5O2/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
InChIKeyOCBBFTZZIQPZGB-UHFFFAOYSA-N
MW243.65 g/mol
LogP1.22
Rot. Bonds5

About 4-azido-1-(2-chloropyrimidin-5-yl)butane-1,2-diol

4-azido-1-(2-chloropyrimidin-5-yl)butane-1,2-diol (PubChem CID 171878904) has the molecular formula C8H10ClN5O2 and a molecular weight of 243.65 g/mol. Its IUPAC name is 4-azido-1-(2-chloropyrimidin-5-yl)butane-1,2-diol.

Molecular Properties

Compound Name4-azido-1-(2-chloropyrimidin-5-yl)butane-1,2-diol
PubChem CID171878904
Molecular FormulaC8H10ClN5O2
Molecular Weight243.65 g/mol
Exact Mass243.05
IUPAC Name4-azido-1-(2-chloropyrimidin-5-yl)butane-1,2-diol
SMILES[N-]=[N+]=NCCC(O)C(O)c1cnc(Cl)nc1
InChIInChI=1S/C8H10ClN5O2/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
InChIKeyOCBBFTZZIQPZGB-UHFFFAOYSA-N
XLogP1.22
TPSA115.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.65
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

1-(2-aminopyrimidin-5-yl)-4-azidobutane-1,2-diol
CID 171878981
4-azido-1-(2-fluoropyrimidin-5-yl)butane-1,2-diol
CID 171878905
4-azido-1-(1H-pyrazol-4-yl)butane-1,2-diol
CID 171878849
4-bromo-1-(2-chloropyrimidin-5-yl)butane-1,2-diol
CID 171891448
4-azido-1-(4-chloro-3,5-difluorophenyl)butane-1,2-diol
CID 171879291
4-azido-1-(5-hydroxy-3-pyridinyl)butane-1,2-diol
CID 171878967
4-azido-1-(4-chloro-3-hydroxyphenyl)butane-1,2-diol
CID 171879070
4-azido-1-(6-nitro-3-pyridinyl)butane-1,2-diol
CID 171879453
5-(4-azido-1,2-dihydroxybutyl)-3-methylpyridine-2-carboxylic acid
CID 171879921
4-azido-1-(5-bromo-3-pyridinyl)butane-1,2-diol
CID 171880522
4-azido-1-(4-sulfanylphenyl)butane-1,2-diol
CID 171878886
1-(4-amino-2,6-dichlorophenyl)-4-azidobutane-1,2-diol
CID 171879542

Frequently Asked Questions

What is the IUPAC name of 4-azido-1-(2-chloropyrimidin-5-yl)butane-1,2-diol?
The IUPAC name of 4-azido-1-(2-chloropyrimidin-5-yl)butane-1,2-diol (CID 171878904) is 4-azido-1-(2-chloropyrimidin-5-yl)butane-1,2-diol.
What is the SMILES notation for 4-azido-1-(2-chloropyrimidin-5-yl)butane-1,2-diol?
The canonical SMILES for 4-azido-1-(2-chloropyrimidin-5-yl)butane-1,2-diol is [N-]=[N+]=NCCC(O)C(O)c1cnc(Cl)nc1.
What is the InChIKey of 4-azido-1-(2-chloropyrimidin-5-yl)butane-1,2-diol?
The InChIKey is OCBBFTZZIQPZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClN5O2/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.
What are the key properties of 4-azido-1-(2-chloropyrimidin-5-yl)butane-1,2-diol?
4-azido-1-(2-chloropyrimidin-5-yl)butane-1,2-diol has a molecular weight of 243.65 g/mol, XLogP of 1.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azido-1-(2-chloropyrimidin-5-yl)butane-1,2-diol is sourced from PubChem (CID 171878904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).