1-methyl-6-oxo-2-propan-2-ylpyrimidine-5-carbonitrile

C9H11N3O — CID 83695851

IUPAC1-methyl-6-oxo-2-propan-2-ylpyrimidine-5-carbonitrile
SMILESCC(C)c1ncc(C#N)c(=O)n1C
InChIInChI=1S/C9H11N3O/c1-6(2)8-11-5-7(4-10)9(13)12(8)3/h5-6H,1-3H3
InChIKeyGAHNFOFQBCBONF-UHFFFAOYSA-N
MW177.21 g/mol
LogP0.78
Rot. Bonds1

About 1-methyl-6-oxo-2-propan-2-ylpyrimidine-5-carbonitrile

1-methyl-6-oxo-2-propan-2-ylpyrimidine-5-carbonitrile (PubChem CID 83695851) has the molecular formula C9H11N3O and a molecular weight of 177.21 g/mol. Its IUPAC name is 1-methyl-6-oxo-2-propan-2-ylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-methyl-6-oxo-2-propan-2-ylpyrimidine-5-carbonitrile
PubChem CID83695851
Molecular FormulaC9H11N3O
Molecular Weight177.21 g/mol
Exact Mass177.09
IUPAC Name1-methyl-6-oxo-2-propan-2-ylpyrimidine-5-carbonitrile
SMILESCC(C)c1ncc(C#N)c(=O)n1C
InChIInChI=1S/C9H11N3O/c1-6(2)8-11-5-7(4-10)9(13)12(8)3/h5-6H,1-3H3
InChIKeyGAHNFOFQBCBONF-UHFFFAOYSA-N
XLogP0.78
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.21
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-oxo-2-propan-2-ylpyrimidine-5-carbonitrile?
The IUPAC name of 1-methyl-6-oxo-2-propan-2-ylpyrimidine-5-carbonitrile (CID 83695851) is 1-methyl-6-oxo-2-propan-2-ylpyrimidine-5-carbonitrile.
What is the SMILES notation for 1-methyl-6-oxo-2-propan-2-ylpyrimidine-5-carbonitrile?
The canonical SMILES for 1-methyl-6-oxo-2-propan-2-ylpyrimidine-5-carbonitrile is CC(C)c1ncc(C#N)c(=O)n1C.
What is the InChIKey of 1-methyl-6-oxo-2-propan-2-ylpyrimidine-5-carbonitrile?
The InChIKey is GAHNFOFQBCBONF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O/c1-6(2)8-11-5-7(4-10)9(13)12(8)3/h5-6H,1-3H3.
What are the key properties of 1-methyl-6-oxo-2-propan-2-ylpyrimidine-5-carbonitrile?
1-methyl-6-oxo-2-propan-2-ylpyrimidine-5-carbonitrile has a molecular weight of 177.21 g/mol, XLogP of 0.78, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-oxo-2-propan-2-ylpyrimidine-5-carbonitrile is sourced from PubChem (CID 83695851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).