2-oxo-6-propan-2-yl-1H-pyrimidine-4-carbonitrile

C8H9N3O — CID 39235857

IUPAC2-oxo-6-propan-2-yl-1H-pyrimidine-4-carbonitrile
SMILESCC(C)c1cc(C#N)nc(=O)[nH]1
InChIInChI=1S/C8H9N3O/c1-5(2)7-3-6(4-9)10-8(12)11-7/h3,5H,1-2H3,(H,10,11,12)
InChIKeyJAPQGJWUBZGWJF-UHFFFAOYSA-N
MW163.18 g/mol
LogP0.76
Rot. Bonds1

About 2-oxo-6-propan-2-yl-1H-pyrimidine-4-carbonitrile

2-oxo-6-propan-2-yl-1H-pyrimidine-4-carbonitrile (PubChem CID 39235857) has the molecular formula C8H9N3O and a molecular weight of 163.18 g/mol. Its IUPAC name is 2-oxo-6-propan-2-yl-1H-pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name2-oxo-6-propan-2-yl-1H-pyrimidine-4-carbonitrile
PubChem CID39235857
Molecular FormulaC8H9N3O
Molecular Weight163.18 g/mol
Exact Mass163.07
IUPAC Name2-oxo-6-propan-2-yl-1H-pyrimidine-4-carbonitrile
SMILESCC(C)c1cc(C#N)nc(=O)[nH]1
InChIInChI=1S/C8H9N3O/c1-5(2)7-3-6(4-9)10-8(12)11-7/h3,5H,1-2H3,(H,10,11,12)
InChIKeyJAPQGJWUBZGWJF-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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Related Compounds

4,6-di(propan-2-yl)-1H-pyrimidin-2-one
CID 59336135
2-methyl-5-propan-2-yl-1H-pyrrole-3-carbonitrile
CID 15883174
2-[4-(dimethylamino)-2-oxo-1H-pyrimidin-6-yl]propanenitrile
CID 82402763
2-oxo-4-pentan-3-yl-6-propan-2-yl-1H-pyridine-3-carbonitrile
CID 164663154
6-(2-methoxyphenyl)-2-oxo-1H-pyrimidine-4-carbonitrile
CID 39246998
6-methyl-2-propan-2-ylpyrimidine-4-carbonitrile
CID 166590118
6-ethyl-4-propan-2-yl-1H-pyrimidin-2-one
CID 130056096
5-amino-4-methyl-6-propan-2-ylpyridine-2-carbonitrile
CID 146236364
4-(aminomethyl)-6-propan-2-yl-2-sulfanylidene-1H-pyridine-3-carbonitrile
CID 82507454
2-(4-methylpiperidin-1-yl)-6-propan-2-ylpyrimidine-4-carbonitrile
CID 39348452
5-propan-2-yl-1H-pyrrole-2-carbonitrile
CID 141018308
4-(3-oxo-5-propan-2-yl-1H-pyrazol-2-yl)benzonitrile
CID 66023129

Frequently Asked Questions

What is the IUPAC name of 2-oxo-6-propan-2-yl-1H-pyrimidine-4-carbonitrile?
The IUPAC name of 2-oxo-6-propan-2-yl-1H-pyrimidine-4-carbonitrile (CID 39235857) is 2-oxo-6-propan-2-yl-1H-pyrimidine-4-carbonitrile.
What is the SMILES notation for 2-oxo-6-propan-2-yl-1H-pyrimidine-4-carbonitrile?
The canonical SMILES for 2-oxo-6-propan-2-yl-1H-pyrimidine-4-carbonitrile is CC(C)c1cc(C#N)nc(=O)[nH]1.
What is the InChIKey of 2-oxo-6-propan-2-yl-1H-pyrimidine-4-carbonitrile?
The InChIKey is JAPQGJWUBZGWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O/c1-5(2)7-3-6(4-9)10-8(12)11-7/h3,5H,1-2H3,(H,10,11,12).
What are the key properties of 2-oxo-6-propan-2-yl-1H-pyrimidine-4-carbonitrile?
2-oxo-6-propan-2-yl-1H-pyrimidine-4-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 2-oxo-6-propan-2-yl-1H-pyrimidine-4-carbonitrile is sourced from PubChem (CID 39235857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).