2-(5-propan-2-ylpyrimidin-2-yl)acetonitrile

C9H11N3 — CID 166553342

IUPAC2-(5-propan-2-ylpyrimidin-2-yl)acetonitrile
SMILESCC(C)c1cnc(CC#N)nc1
InChIInChI=1S/C9H11N3/c1-7(2)8-5-11-9(3-4-10)12-6-8/h5-7H,3H2,1-2H3
InChIKeyQRHQKPDBYSCYPN-UHFFFAOYSA-N
MW161.21 g/mol
LogP1.67
Rot. Bonds2

About 2-(5-propan-2-ylpyrimidin-2-yl)acetonitrile

2-(5-propan-2-ylpyrimidin-2-yl)acetonitrile (PubChem CID 166553342) has the molecular formula C9H11N3 and a molecular weight of 161.21 g/mol. Its IUPAC name is 2-(5-propan-2-ylpyrimidin-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(5-propan-2-ylpyrimidin-2-yl)acetonitrile
PubChem CID166553342
Molecular FormulaC9H11N3
Molecular Weight161.21 g/mol
Exact Mass161.10
IUPAC Name2-(5-propan-2-ylpyrimidin-2-yl)acetonitrile
SMILESCC(C)c1cnc(CC#N)nc1
InChIInChI=1S/C9H11N3/c1-7(2)8-5-11-9(3-4-10)12-6-8/h5-7H,3H2,1-2H3
InChIKeyQRHQKPDBYSCYPN-UHFFFAOYSA-N
XLogP1.67
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.21
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[5-(methylamino)pyrimidin-2-yl]acetonitrile
CID 171833314
3-[(5-propan-2-ylpyrimidin-2-yl)amino]propanenitrile
CID 116975684
2-(5-nitropyrimidin-2-yl)acetonitrile
CID 63204082
2-benzyl-5-propan-2-ylpyrimidine
CID 58170294
N-[(5-propan-2-ylpyrimidin-2-yl)methyl]acetamide
CID 126671005
2-[4-(4-propan-2-ylphenyl)phenyl]acetonitrile
CID 82083442
ethane;5-propan-2-ylpyridine-2-carbonitrile
CID 145459140
ethane;2-fluoro-5-propan-2-ylpyrimidine
CID 178173609
2-(2-methyl-4-propan-2-ylpyrimidin-5-yl)acetonitrile
CID 84766967
2-[4-methyl-6-(2-methyl-5-propan-2-ylphenyl)pyrimidin-2-yl]acetonitrile
CID 116895043
2-(3-fluoro-5-propan-2-ylphenyl)acetonitrile
CID 84767390
2-(4-propan-2-yloxypyrimidin-2-yl)acetonitrile
CID 112639154

Frequently Asked Questions

What is the IUPAC name of 2-(5-propan-2-ylpyrimidin-2-yl)acetonitrile?
The IUPAC name of 2-(5-propan-2-ylpyrimidin-2-yl)acetonitrile (CID 166553342) is 2-(5-propan-2-ylpyrimidin-2-yl)acetonitrile.
What is the SMILES notation for 2-(5-propan-2-ylpyrimidin-2-yl)acetonitrile?
The canonical SMILES for 2-(5-propan-2-ylpyrimidin-2-yl)acetonitrile is CC(C)c1cnc(CC#N)nc1.
What is the InChIKey of 2-(5-propan-2-ylpyrimidin-2-yl)acetonitrile?
The InChIKey is QRHQKPDBYSCYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3/c1-7(2)8-5-11-9(3-4-10)12-6-8/h5-7H,3H2,1-2H3.
What are the key properties of 2-(5-propan-2-ylpyrimidin-2-yl)acetonitrile?
2-(5-propan-2-ylpyrimidin-2-yl)acetonitrile has a molecular weight of 161.21 g/mol, XLogP of 1.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-propan-2-ylpyrimidin-2-yl)acetonitrile is sourced from PubChem (CID 166553342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).