6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonitrile

C8H9N3O — CID 82652324

IUPAC6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonitrile
SMILESCC(C)c1ncc(C#N)c(=O)[nH]1
InChIInChI=1S/C8H9N3O/c1-5(2)7-10-4-6(3-9)8(12)11-7/h4-5H,1-2H3,(H,10,11,12)
InChIKeyYDJOGFNSUWGTSH-UHFFFAOYSA-N
MW163.18 g/mol
LogP0.76
Rot. Bonds1

About 6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonitrile

6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonitrile (PubChem CID 82652324) has the molecular formula C8H9N3O and a molecular weight of 163.18 g/mol. Its IUPAC name is 6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonitrile
PubChem CID82652324
Molecular FormulaC8H9N3O
Molecular Weight163.18 g/mol
Exact Mass163.07
IUPAC Name6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonitrile
SMILESCC(C)c1ncc(C#N)c(=O)[nH]1
InChIInChI=1S/C8H9N3O/c1-5(2)7-10-4-6(3-9)8(12)11-7/h4-5H,1-2H3,(H,10,11,12)
InChIKeyYDJOGFNSUWGTSH-UHFFFAOYSA-N
XLogP0.76
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonitrile (CID 82652324) is 6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonitrile is CC(C)c1ncc(C#N)c(=O)[nH]1.
What is the InChIKey of 6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonitrile?
The InChIKey is YDJOGFNSUWGTSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O/c1-5(2)7-10-4-6(3-9)8(12)11-7/h4-5H,1-2H3,(H,10,11,12).
What are the key properties of 6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonitrile?
6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonitrile has a molecular weight of 163.18 g/mol, XLogP of 0.76, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-2-propan-2-yl-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 82652324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).