2-(3-hydroxypropoxy)-2-(2-methylpyrimidin-5-yl)acetonitrile

C10H13N3O2 — CID 86716235

IUPAC2-(3-hydroxypropoxy)-2-(2-methylpyrimidin-5-yl)acetonitrile
SMILESCc1ncc(C(C#N)OCCCO)cn1
InChIInChI=1S/C10H13N3O2/c1-8-12-6-9(7-13-8)10(5-11)15-4-2-3-14/h6-7,10,14H,2-4H2,1H3
InChIKeyYRYGEJKOAAYMCH-UHFFFAOYSA-N
MW207.23 g/mol
LogP0.75
Rot. Bonds5

About 2-(3-hydroxypropoxy)-2-(2-methylpyrimidin-5-yl)acetonitrile

2-(3-hydroxypropoxy)-2-(2-methylpyrimidin-5-yl)acetonitrile (PubChem CID 86716235) has the molecular formula C10H13N3O2 and a molecular weight of 207.23 g/mol. Its IUPAC name is 2-(3-hydroxypropoxy)-2-(2-methylpyrimidin-5-yl)acetonitrile.

Molecular Properties

Compound Name2-(3-hydroxypropoxy)-2-(2-methylpyrimidin-5-yl)acetonitrile
PubChem CID86716235
Molecular FormulaC10H13N3O2
Molecular Weight207.23 g/mol
Exact Mass207.10
IUPAC Name2-(3-hydroxypropoxy)-2-(2-methylpyrimidin-5-yl)acetonitrile
SMILESCc1ncc(C(C#N)OCCCO)cn1
InChIInChI=1S/C10H13N3O2/c1-8-12-6-9(7-13-8)10(5-11)15-4-2-3-14/h6-7,10,14H,2-4H2,1H3
InChIKeyYRYGEJKOAAYMCH-UHFFFAOYSA-N
XLogP0.75
TPSA79.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxypropoxy)-2-(2-methylpyrimidin-5-yl)acetonitrile?
The IUPAC name of 2-(3-hydroxypropoxy)-2-(2-methylpyrimidin-5-yl)acetonitrile (CID 86716235) is 2-(3-hydroxypropoxy)-2-(2-methylpyrimidin-5-yl)acetonitrile.
What is the SMILES notation for 2-(3-hydroxypropoxy)-2-(2-methylpyrimidin-5-yl)acetonitrile?
The canonical SMILES for 2-(3-hydroxypropoxy)-2-(2-methylpyrimidin-5-yl)acetonitrile is Cc1ncc(C(C#N)OCCCO)cn1.
What is the InChIKey of 2-(3-hydroxypropoxy)-2-(2-methylpyrimidin-5-yl)acetonitrile?
The InChIKey is YRYGEJKOAAYMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2/c1-8-12-6-9(7-13-8)10(5-11)15-4-2-3-14/h6-7,10,14H,2-4H2,1H3.
What are the key properties of 2-(3-hydroxypropoxy)-2-(2-methylpyrimidin-5-yl)acetonitrile?
2-(3-hydroxypropoxy)-2-(2-methylpyrimidin-5-yl)acetonitrile has a molecular weight of 207.23 g/mol, XLogP of 0.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxypropoxy)-2-(2-methylpyrimidin-5-yl)acetonitrile is sourced from PubChem (CID 86716235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).