2,3-dihydroxy-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)propanenitrile

C11H14N4O2 — CID 171871029

IUPAC2,3-dihydroxy-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)propanenitrile
SMILESN#CC(O)C(O)c1cnc(N2CCCC2)nc1
InChIInChI=1S/C11H14N4O2/c12-5-9(16)10(17)8-6-13-11(14-7-8)15-3-1-2-4-15/h6-7,9-10,16-17H,1-4H2
InChIKeyCFBIXCHWPZPGMZ-UHFFFAOYSA-N
MW234.26 g/mol
LogP-0.01
Rot. Bonds3

About 2,3-dihydroxy-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)propanenitrile

2,3-dihydroxy-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)propanenitrile (PubChem CID 171871029) has the molecular formula C11H14N4O2 and a molecular weight of 234.26 g/mol. Its IUPAC name is 2,3-dihydroxy-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)propanenitrile.

Molecular Properties

Compound Name2,3-dihydroxy-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)propanenitrile
PubChem CID171871029
Molecular FormulaC11H14N4O2
Molecular Weight234.26 g/mol
Exact Mass234.11
IUPAC Name2,3-dihydroxy-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)propanenitrile
SMILESN#CC(O)C(O)c1cnc(N2CCCC2)nc1
InChIInChI=1S/C11H14N4O2/c12-5-9(16)10(17)8-6-13-11(14-7-8)15-3-1-2-4-15/h6-7,9-10,16-17H,1-4H2
InChIKeyCFBIXCHWPZPGMZ-UHFFFAOYSA-N
XLogP-0.01
TPSA93.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)propanenitrile?
The IUPAC name of 2,3-dihydroxy-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)propanenitrile (CID 171871029) is 2,3-dihydroxy-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)propanenitrile.
What is the SMILES notation for 2,3-dihydroxy-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)propanenitrile?
The canonical SMILES for 2,3-dihydroxy-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)propanenitrile is N#CC(O)C(O)c1cnc(N2CCCC2)nc1.
What is the InChIKey of 2,3-dihydroxy-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)propanenitrile?
The InChIKey is CFBIXCHWPZPGMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2/c12-5-9(16)10(17)8-6-13-11(14-7-8)15-3-1-2-4-15/h6-7,9-10,16-17H,1-4H2.
What are the key properties of 2,3-dihydroxy-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)propanenitrile?
2,3-dihydroxy-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)propanenitrile has a molecular weight of 234.26 g/mol, XLogP of -0.01, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)propanenitrile is sourced from PubChem (CID 171871029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).