4-chloro-1-(2-methylpyrimidin-5-yl)butane-1,2-diol

C9H13ClN2O2 — CID 171893246

IUPAC4-chloro-1-(2-methylpyrimidin-5-yl)butane-1,2-diol
SMILESCc1ncc(C(O)C(O)CCCl)cn1
InChIInChI=1S/C9H13ClN2O2/c1-6-11-4-7(5-12-6)9(14)8(13)2-3-10/h4-5,8-9,13-14H,2-3H2,1H3
InChIKeyRERODEKNZQKHBE-UHFFFAOYSA-N
MW216.67 g/mol
LogP0.81
Rot. Bonds4

About 4-chloro-1-(2-methylpyrimidin-5-yl)butane-1,2-diol

4-chloro-1-(2-methylpyrimidin-5-yl)butane-1,2-diol (PubChem CID 171893246) has the molecular formula C9H13ClN2O2 and a molecular weight of 216.67 g/mol. Its IUPAC name is 4-chloro-1-(2-methylpyrimidin-5-yl)butane-1,2-diol.

Molecular Properties

Compound Name4-chloro-1-(2-methylpyrimidin-5-yl)butane-1,2-diol
PubChem CID171893246
Molecular FormulaC9H13ClN2O2
Molecular Weight216.67 g/mol
Exact Mass216.07
IUPAC Name4-chloro-1-(2-methylpyrimidin-5-yl)butane-1,2-diol
SMILESCc1ncc(C(O)C(O)CCCl)cn1
InChIInChI=1S/C9H13ClN2O2/c1-6-11-4-7(5-12-6)9(14)8(13)2-3-10/h4-5,8-9,13-14H,2-3H2,1H3
InChIKeyRERODEKNZQKHBE-UHFFFAOYSA-N
XLogP0.81
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.67
LogP ≤ 50.81
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

4-chloro-1-(6-chloro-3-pyridinyl)butane-1,2-diol
CID 171893265
4-chloro-1-pyrimidin-5-ylbutane-1,2-diol
CID 171893201
5-(4-chloro-1,2-dihydroxybutyl)-3-methylpyridine-2-carbonitrile
CID 171893773
4-chloro-1-(4-hydroxy-3,5-dimethylphenyl)butane-1,2-diol
CID 171893737
methyl 2-chloro-5-(4-chloro-1,2-dihydroxybutyl)pyridine-3-carboxylate
CID 171894463
4-chloro-1-(3-methylimidazol-4-yl)butane-1,2-diol
CID 171893204
4-chloro-1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]butane-1,2-diol
CID 171894727
4-chloro-1-[5-(hydroxymethyl)-3-pyridinyl]butane-1,2-diol
CID 171893571
4-chloro-1-(3,5-difluorophenyl)butane-1,2-diol
CID 171893381
4-bromo-1-(2-chloropyrimidin-5-yl)butane-1,2-diol
CID 171891448
4-chloro-1-(2-chloro-4-methyl-3-pyridinyl)butane-1,2-diol
CID 171893518
4-amino-1-(6-chloro-5-methyl-3-pyridinyl)butane-1,2-diol
CID 171880956

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(2-methylpyrimidin-5-yl)butane-1,2-diol?
The IUPAC name of 4-chloro-1-(2-methylpyrimidin-5-yl)butane-1,2-diol (CID 171893246) is 4-chloro-1-(2-methylpyrimidin-5-yl)butane-1,2-diol.
What is the SMILES notation for 4-chloro-1-(2-methylpyrimidin-5-yl)butane-1,2-diol?
The canonical SMILES for 4-chloro-1-(2-methylpyrimidin-5-yl)butane-1,2-diol is Cc1ncc(C(O)C(O)CCCl)cn1.
What is the InChIKey of 4-chloro-1-(2-methylpyrimidin-5-yl)butane-1,2-diol?
The InChIKey is RERODEKNZQKHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O2/c1-6-11-4-7(5-12-6)9(14)8(13)2-3-10/h4-5,8-9,13-14H,2-3H2,1H3.
What are the key properties of 4-chloro-1-(2-methylpyrimidin-5-yl)butane-1,2-diol?
4-chloro-1-(2-methylpyrimidin-5-yl)butane-1,2-diol has a molecular weight of 216.67 g/mol, XLogP of 0.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(2-methylpyrimidin-5-yl)butane-1,2-diol is sourced from PubChem (CID 171893246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).