1-pyrimidin-2-ylpropan-2-one

C7H8N2O — CID 12656663

IUPAC1-pyrimidin-2-ylpropan-2-one
SMILESCC(=O)Cc1ncccn1
InChIInChI=1S/C7H8N2O/c1-6(10)5-7-8-3-2-4-9-7/h2-4H,5H2,1H3
InChIKeyQZYKNQASNNLMQJ-UHFFFAOYSA-N
MW136.15 g/mol
LogP0.61
Rot. Bonds2

About 1-pyrimidin-2-ylpropan-2-one

1-pyrimidin-2-ylpropan-2-one (PubChem CID 12656663) has the molecular formula C7H8N2O and a molecular weight of 136.15 g/mol. Its IUPAC name is 1-pyrimidin-2-ylpropan-2-one.

Molecular Properties

Compound Name1-pyrimidin-2-ylpropan-2-one
PubChem CID12656663
Molecular FormulaC7H8N2O
Molecular Weight136.15 g/mol
Exact Mass136.06
IUPAC Name1-pyrimidin-2-ylpropan-2-one
SMILESCC(=O)Cc1ncccn1
InChIInChI=1S/C7H8N2O/c1-6(10)5-7-8-3-2-4-9-7/h2-4H,5H2,1H3
InChIKeyQZYKNQASNNLMQJ-UHFFFAOYSA-N
XLogP0.61
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.15
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-pyrimidin-2-ylpropan-2-one?
The IUPAC name of 1-pyrimidin-2-ylpropan-2-one (CID 12656663) is 1-pyrimidin-2-ylpropan-2-one.
What is the SMILES notation for 1-pyrimidin-2-ylpropan-2-one?
The canonical SMILES for 1-pyrimidin-2-ylpropan-2-one is CC(=O)Cc1ncccn1.
What is the InChIKey of 1-pyrimidin-2-ylpropan-2-one?
The InChIKey is QZYKNQASNNLMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O/c1-6(10)5-7-8-3-2-4-9-7/h2-4H,5H2,1H3.
What are the key properties of 1-pyrimidin-2-ylpropan-2-one?
1-pyrimidin-2-ylpropan-2-one has a molecular weight of 136.15 g/mol, XLogP of 0.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrimidin-2-ylpropan-2-one is sourced from PubChem (CID 12656663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).