2-(6-propan-2-yloxypyrimidin-4-yl)acetonitrile

C9H11N3O — CID 66331626

IUPAC2-(6-propan-2-yloxypyrimidin-4-yl)acetonitrile
SMILESCC(C)Oc1cc(CC#N)ncn1
InChIInChI=1S/C9H11N3O/c1-7(2)13-9-5-8(3-4-10)11-6-12-9/h5-7H,3H2,1-2H3
InChIKeyXYMMUYVBMXBOES-UHFFFAOYSA-N
MW177.21 g/mol
LogP1.33
Rot. Bonds3

About 2-(6-propan-2-yloxypyrimidin-4-yl)acetonitrile

2-(6-propan-2-yloxypyrimidin-4-yl)acetonitrile (PubChem CID 66331626) has the molecular formula C9H11N3O and a molecular weight of 177.21 g/mol. Its IUPAC name is 2-(6-propan-2-yloxypyrimidin-4-yl)acetonitrile.

Molecular Properties

Compound Name2-(6-propan-2-yloxypyrimidin-4-yl)acetonitrile
PubChem CID66331626
Molecular FormulaC9H11N3O
Molecular Weight177.21 g/mol
Exact Mass177.09
IUPAC Name2-(6-propan-2-yloxypyrimidin-4-yl)acetonitrile
SMILESCC(C)Oc1cc(CC#N)ncn1
InChIInChI=1S/C9H11N3O/c1-7(2)13-9-5-8(3-4-10)11-6-12-9/h5-7H,3H2,1-2H3
InChIKeyXYMMUYVBMXBOES-UHFFFAOYSA-N
XLogP1.33
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.21
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(6-propan-2-yloxypyrimidin-4-yl)acetonitrile?
The IUPAC name of 2-(6-propan-2-yloxypyrimidin-4-yl)acetonitrile (CID 66331626) is 2-(6-propan-2-yloxypyrimidin-4-yl)acetonitrile.
What is the SMILES notation for 2-(6-propan-2-yloxypyrimidin-4-yl)acetonitrile?
The canonical SMILES for 2-(6-propan-2-yloxypyrimidin-4-yl)acetonitrile is CC(C)Oc1cc(CC#N)ncn1.
What is the InChIKey of 2-(6-propan-2-yloxypyrimidin-4-yl)acetonitrile?
The InChIKey is XYMMUYVBMXBOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O/c1-7(2)13-9-5-8(3-4-10)11-6-12-9/h5-7H,3H2,1-2H3.
What are the key properties of 2-(6-propan-2-yloxypyrimidin-4-yl)acetonitrile?
2-(6-propan-2-yloxypyrimidin-4-yl)acetonitrile has a molecular weight of 177.21 g/mol, XLogP of 1.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-propan-2-yloxypyrimidin-4-yl)acetonitrile is sourced from PubChem (CID 66331626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).