4-chloro-1-pyrimidin-5-ylbutane-1,2-diol

C8H11ClN2O2 — CID 171893201

IUPAC4-chloro-1-pyrimidin-5-ylbutane-1,2-diol
SMILESOC(CCCl)C(O)c1cncnc1
InChIInChI=1S/C8H11ClN2O2/c9-2-1-7(12)8(13)6-3-10-5-11-4-6/h3-5,7-8,12-13H,1-2H2
InChIKeyFCKUSJWFKBXCSG-UHFFFAOYSA-N
MW202.64 g/mol
LogP0.50
Rot. Bonds4

About 4-chloro-1-pyrimidin-5-ylbutane-1,2-diol

4-chloro-1-pyrimidin-5-ylbutane-1,2-diol (PubChem CID 171893201) has the molecular formula C8H11ClN2O2 and a molecular weight of 202.64 g/mol. Its IUPAC name is 4-chloro-1-pyrimidin-5-ylbutane-1,2-diol.

Molecular Properties

Compound Name4-chloro-1-pyrimidin-5-ylbutane-1,2-diol
PubChem CID171893201
Molecular FormulaC8H11ClN2O2
Molecular Weight202.64 g/mol
Exact Mass202.05
IUPAC Name4-chloro-1-pyrimidin-5-ylbutane-1,2-diol
SMILESOC(CCCl)C(O)c1cncnc1
InChIInChI=1S/C8H11ClN2O2/c9-2-1-7(12)8(13)6-3-10-5-11-4-6/h3-5,7-8,12-13H,1-2H2
InChIKeyFCKUSJWFKBXCSG-UHFFFAOYSA-N
XLogP0.50
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.64
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-pyrimidin-5-ylbutane-1,2,4-triol
CID 171871701
4-chloro-1-[5-(hydroxymethyl)-3-pyridinyl]butane-1,2-diol
CID 171893571
4-chloro-1-(2-methylpyrimidin-5-yl)butane-1,2-diol
CID 171893246
5-(4-chloro-1,2-dihydroxybutyl)pyridine-3-carbaldehyde
CID 171893570
4-chloro-1-(6-chloro-3-pyridinyl)butane-1,2-diol
CID 171893265
4-chloro-1-(3-methylimidazol-4-yl)butane-1,2-diol
CID 171893204
4-chloro-1-(3,5-difluorophenyl)butane-1,2-diol
CID 171893381
4-chloro-1-(4-hydroxy-3,5-dimethylphenyl)butane-1,2-diol
CID 171893737
4-chloro-1-(3-methylsulfanylphenyl)butane-1,2-diol
CID 171893339
5-(4-chloro-1,2-dihydroxybutyl)-3-methylpyridine-2-carbonitrile
CID 171893773
4-chloro-1-(4-chloro-5-nitro-3-pyridinyl)butane-1,2-diol
CID 171894171
4-bromo-1-(5-chloro-3-pyridinyl)butane-1,2-diol
CID 171891473

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-pyrimidin-5-ylbutane-1,2-diol?
The IUPAC name of 4-chloro-1-pyrimidin-5-ylbutane-1,2-diol (CID 171893201) is 4-chloro-1-pyrimidin-5-ylbutane-1,2-diol.
What is the SMILES notation for 4-chloro-1-pyrimidin-5-ylbutane-1,2-diol?
The canonical SMILES for 4-chloro-1-pyrimidin-5-ylbutane-1,2-diol is OC(CCCl)C(O)c1cncnc1.
What is the InChIKey of 4-chloro-1-pyrimidin-5-ylbutane-1,2-diol?
The InChIKey is FCKUSJWFKBXCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN2O2/c9-2-1-7(12)8(13)6-3-10-5-11-4-6/h3-5,7-8,12-13H,1-2H2.
What are the key properties of 4-chloro-1-pyrimidin-5-ylbutane-1,2-diol?
4-chloro-1-pyrimidin-5-ylbutane-1,2-diol has a molecular weight of 202.64 g/mol, XLogP of 0.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-pyrimidin-5-ylbutane-1,2-diol is sourced from PubChem (CID 171893201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).