3-chloro-1-(2-methoxypyrimidin-5-yl)propane-1,2-diol

C8H11ClN2O3 — CID 171861723

IUPAC3-chloro-1-(2-methoxypyrimidin-5-yl)propane-1,2-diol
SMILESCOc1ncc(C(O)C(O)CCl)cn1
InChIInChI=1S/C8H11ClN2O3/c1-14-8-10-3-5(4-11-8)7(13)6(12)2-9/h3-4,6-7,12-13H,2H2,1H3
InChIKeyJKDKHHJGSGDLBS-UHFFFAOYSA-N
MW218.64 g/mol
LogP0.12
Rot. Bonds4

About 3-chloro-1-(2-methoxypyrimidin-5-yl)propane-1,2-diol

3-chloro-1-(2-methoxypyrimidin-5-yl)propane-1,2-diol (PubChem CID 171861723) has the molecular formula C8H11ClN2O3 and a molecular weight of 218.64 g/mol. Its IUPAC name is 3-chloro-1-(2-methoxypyrimidin-5-yl)propane-1,2-diol.

Molecular Properties

Compound Name3-chloro-1-(2-methoxypyrimidin-5-yl)propane-1,2-diol
PubChem CID171861723
Molecular FormulaC8H11ClN2O3
Molecular Weight218.64 g/mol
Exact Mass218.05
IUPAC Name3-chloro-1-(2-methoxypyrimidin-5-yl)propane-1,2-diol
SMILESCOc1ncc(C(O)C(O)CCl)cn1
InChIInChI=1S/C8H11ClN2O3/c1-14-8-10-3-5(4-11-8)7(13)6(12)2-9/h3-4,6-7,12-13H,2H2,1H3
InChIKeyJKDKHHJGSGDLBS-UHFFFAOYSA-N
XLogP0.12
TPSA75.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.64
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methoxypyrimidin-5-yl)-3-sulfanylpropane-1,2-diol
CID 170819564
3-chloro-1-(3,5-dimethoxyphenyl)propane-1,2-diol
CID 171862328
3-chloro-1-(6-fluoro-5-methyl-3-pyridinyl)propane-1,2-diol
CID 171861738
1-(5-amino-6-methyl-3-pyridinyl)-3-chloropropane-1,2-diol
CID 171861696
ethyl 2,3-dihydroxy-3-(2-methoxypyrimidin-5-yl)propanoate
CID 171865797
3-chloro-1-(6-methoxy-4-methyl-3-pyridinyl)propane-1,2-diol
CID 171862158
1-(5-amino-6-chloro-3-pyridinyl)-3-chloropropane-1,2-diol
CID 171861677
5-(3-chloro-1,2-dihydroxypropyl)-3-methoxybenzene-1,2-diol
CID 171863361
2-hydroxy-2-(2-methoxypyrimidin-5-yl)acetamide
CID 121269918
3-chloro-1-(4-methoxy-3-pyridinyl)propane-1,2-diol
CID 171861827
4-chloro-1-(2-methylpyrimidin-5-yl)butane-1,2-diol
CID 171893246
(1-ethylcyclopentyl)-(2-methoxypyrimidin-5-yl)methanol
CID 112747712

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(2-methoxypyrimidin-5-yl)propane-1,2-diol?
The IUPAC name of 3-chloro-1-(2-methoxypyrimidin-5-yl)propane-1,2-diol (CID 171861723) is 3-chloro-1-(2-methoxypyrimidin-5-yl)propane-1,2-diol.
What is the SMILES notation for 3-chloro-1-(2-methoxypyrimidin-5-yl)propane-1,2-diol?
The canonical SMILES for 3-chloro-1-(2-methoxypyrimidin-5-yl)propane-1,2-diol is COc1ncc(C(O)C(O)CCl)cn1.
What is the InChIKey of 3-chloro-1-(2-methoxypyrimidin-5-yl)propane-1,2-diol?
The InChIKey is JKDKHHJGSGDLBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN2O3/c1-14-8-10-3-5(4-11-8)7(13)6(12)2-9/h3-4,6-7,12-13H,2H2,1H3.
What are the key properties of 3-chloro-1-(2-methoxypyrimidin-5-yl)propane-1,2-diol?
3-chloro-1-(2-methoxypyrimidin-5-yl)propane-1,2-diol has a molecular weight of 218.64 g/mol, XLogP of 0.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(2-methoxypyrimidin-5-yl)propane-1,2-diol is sourced from PubChem (CID 171861723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).