2-[5-(2-hydroxyethyl)-6-methyl-2-propan-2-ylpyrimidin-4-yl]oxyacetonitrile

C12H17N3O2 — CID 95923052

IUPAC2-[5-(2-hydroxyethyl)-6-methyl-2-propan-2-ylpyrimidin-4-yl]oxyacetonitrile
SMILESCc1nc(C(C)C)nc(OCC#N)c1CCO
InChIInChI=1S/C12H17N3O2/c1-8(2)11-14-9(3)10(4-6-16)12(15-11)17-7-5-13/h8,16H,4,6-7H2,1-3H3
InChIKeyNBMJEFKBTLXQAQ-UHFFFAOYSA-N
MW235.29 g/mol
LogP1.35
Rot. Bonds5

About 2-[5-(2-hydroxyethyl)-6-methyl-2-propan-2-ylpyrimidin-4-yl]oxyacetonitrile

2-[5-(2-hydroxyethyl)-6-methyl-2-propan-2-ylpyrimidin-4-yl]oxyacetonitrile (PubChem CID 95923052) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 2-[5-(2-hydroxyethyl)-6-methyl-2-propan-2-ylpyrimidin-4-yl]oxyacetonitrile.

Molecular Properties

Compound Name2-[5-(2-hydroxyethyl)-6-methyl-2-propan-2-ylpyrimidin-4-yl]oxyacetonitrile
PubChem CID95923052
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name2-[5-(2-hydroxyethyl)-6-methyl-2-propan-2-ylpyrimidin-4-yl]oxyacetonitrile
SMILESCc1nc(C(C)C)nc(OCC#N)c1CCO
InChIInChI=1S/C12H17N3O2/c1-8(2)11-14-9(3)10(4-6-16)12(15-11)17-7-5-13/h8,16H,4,6-7H2,1-3H3
InChIKeyNBMJEFKBTLXQAQ-UHFFFAOYSA-N
XLogP1.35
TPSA79.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-hydroxyethyl)-6-methyl-2-propan-2-ylpyrimidin-4-yl]oxyacetonitrile?
The IUPAC name of 2-[5-(2-hydroxyethyl)-6-methyl-2-propan-2-ylpyrimidin-4-yl]oxyacetonitrile (CID 95923052) is 2-[5-(2-hydroxyethyl)-6-methyl-2-propan-2-ylpyrimidin-4-yl]oxyacetonitrile.
What is the SMILES notation for 2-[5-(2-hydroxyethyl)-6-methyl-2-propan-2-ylpyrimidin-4-yl]oxyacetonitrile?
The canonical SMILES for 2-[5-(2-hydroxyethyl)-6-methyl-2-propan-2-ylpyrimidin-4-yl]oxyacetonitrile is Cc1nc(C(C)C)nc(OCC#N)c1CCO.
What is the InChIKey of 2-[5-(2-hydroxyethyl)-6-methyl-2-propan-2-ylpyrimidin-4-yl]oxyacetonitrile?
The InChIKey is NBMJEFKBTLXQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-8(2)11-14-9(3)10(4-6-16)12(15-11)17-7-5-13/h8,16H,4,6-7H2,1-3H3.
What are the key properties of 2-[5-(2-hydroxyethyl)-6-methyl-2-propan-2-ylpyrimidin-4-yl]oxyacetonitrile?
2-[5-(2-hydroxyethyl)-6-methyl-2-propan-2-ylpyrimidin-4-yl]oxyacetonitrile has a molecular weight of 235.29 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-hydroxyethyl)-6-methyl-2-propan-2-ylpyrimidin-4-yl]oxyacetonitrile is sourced from PubChem (CID 95923052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).