1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)imidazole-4,5-dicarbonitrile

C12H10N6O — CID 137008265

IUPAC1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)imidazole-4,5-dicarbonitrile
SMILESCC(C)c1nc(-n2cnc(C#N)c2C#N)cc(=O)[nH]1
InChIInChI=1S/C12H10N6O/c1-7(2)12-16-10(3-11(19)17-12)18-6-15-8(4-13)9(18)5-14/h3,6-7H,1-2H3,(H,16,17,19)
InChIKeyAVLWEUSZZZDRKF-UHFFFAOYSA-N
MW254.25 g/mol
LogP0.82
Rot. Bonds2

About 1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)imidazole-4,5-dicarbonitrile

1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)imidazole-4,5-dicarbonitrile (PubChem CID 137008265) has the molecular formula C12H10N6O and a molecular weight of 254.25 g/mol. Its IUPAC name is 1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)imidazole-4,5-dicarbonitrile.

Molecular Properties

Compound Name1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)imidazole-4,5-dicarbonitrile
PubChem CID137008265
Molecular FormulaC12H10N6O
Molecular Weight254.25 g/mol
Exact Mass254.09
IUPAC Name1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)imidazole-4,5-dicarbonitrile
SMILESCC(C)c1nc(-n2cnc(C#N)c2C#N)cc(=O)[nH]1
InChIInChI=1S/C12H10N6O/c1-7(2)12-16-10(3-11(19)17-12)18-6-15-8(4-13)9(18)5-14/h3,6-7H,1-2H3,(H,16,17,19)
InChIKeyAVLWEUSZZZDRKF-UHFFFAOYSA-N
XLogP0.82
TPSA111.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(3,5-dimethylpyrazol-1-yl)-2-propan-2-yl-1H-pyrimidin-6-one
CID 137008843
methyl 4-(4,5-dicyanoimidazol-1-yl)-6-methylpyrimidine-2-carboxylate
CID 115945061
6-(4,5-dicyanoimidazol-1-yl)-2-methylpyridine-3-carboxylic acid
CID 112595037
1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-1,2,4-triazole-3-carbothioamide
CID 136989787
4-(3,5-dimethylpiperazin-1-yl)-2-propan-2-yl-1H-pyrimidin-6-one
CID 136973398
4-methyl-2-propan-2-yl-(2,4,5,6-13C4)1H-pyrimidin-6-one
CID 175903663
4-(4-acetylpiperazin-1-yl)-2-propan-2-yl-1H-pyrimidin-6-one
CID 137008940
2-propan-2-yl-4-(2,2,6,6-tetramethylmorpholin-4-yl)-1H-pyrimidin-6-one
CID 136822018
4-(4-tert-butylpiperazin-1-yl)-2-propan-2-yl-1H-pyrimidin-6-one
CID 137009379
1-(2-propan-2-ylpyrazolo[1,5-a]pyrazin-4-yl)imidazole-4,5-dicarbonitrile
CID 104733750
1-[4-[(1R)-1-aminoethyl]phenyl]imidazole-4,5-dicarbonitrile
CID 113355659
4-(3-ethyl-3-hydroxyazetidin-1-yl)-2-propan-2-yl-1H-pyrimidin-6-one
CID 136979715

Frequently Asked Questions

What is the IUPAC name of 1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)imidazole-4,5-dicarbonitrile?
The IUPAC name of 1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)imidazole-4,5-dicarbonitrile (CID 137008265) is 1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)imidazole-4,5-dicarbonitrile.
What is the SMILES notation for 1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)imidazole-4,5-dicarbonitrile?
The canonical SMILES for 1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)imidazole-4,5-dicarbonitrile is CC(C)c1nc(-n2cnc(C#N)c2C#N)cc(=O)[nH]1.
What is the InChIKey of 1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)imidazole-4,5-dicarbonitrile?
The InChIKey is AVLWEUSZZZDRKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N6O/c1-7(2)12-16-10(3-11(19)17-12)18-6-15-8(4-13)9(18)5-14/h3,6-7H,1-2H3,(H,16,17,19).
What are the key properties of 1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)imidazole-4,5-dicarbonitrile?
1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)imidazole-4,5-dicarbonitrile has a molecular weight of 254.25 g/mol, XLogP of 0.82, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)imidazole-4,5-dicarbonitrile is sourced from PubChem (CID 137008265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).