2-ethyl-1-methyl-6-oxopyrimidine-5-carbonitrile

C8H9N3O — CID 83694878

IUPAC2-ethyl-1-methyl-6-oxopyrimidine-5-carbonitrile
SMILESCCc1ncc(C#N)c(=O)n1C
InChIInChI=1S/C8H9N3O/c1-3-7-10-5-6(4-9)8(12)11(7)2/h5H,3H2,1-2H3
InChIKeyHAEDYAAKDBQVOF-UHFFFAOYSA-N
MW163.18 g/mol
LogP0.21
Rot. Bonds1

About 2-ethyl-1-methyl-6-oxopyrimidine-5-carbonitrile

2-ethyl-1-methyl-6-oxopyrimidine-5-carbonitrile (PubChem CID 83694878) has the molecular formula C8H9N3O and a molecular weight of 163.18 g/mol. Its IUPAC name is 2-ethyl-1-methyl-6-oxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-ethyl-1-methyl-6-oxopyrimidine-5-carbonitrile
PubChem CID83694878
Molecular FormulaC8H9N3O
Molecular Weight163.18 g/mol
Exact Mass163.07
IUPAC Name2-ethyl-1-methyl-6-oxopyrimidine-5-carbonitrile
SMILESCCc1ncc(C#N)c(=O)n1C
InChIInChI=1S/C8H9N3O/c1-3-7-10-5-6(4-9)8(12)11(7)2/h5H,3H2,1-2H3
InChIKeyHAEDYAAKDBQVOF-UHFFFAOYSA-N
XLogP0.21
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 50.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-methyl-6-oxopyrimidine-5-carbonitrile?
The IUPAC name of 2-ethyl-1-methyl-6-oxopyrimidine-5-carbonitrile (CID 83694878) is 2-ethyl-1-methyl-6-oxopyrimidine-5-carbonitrile.
What is the SMILES notation for 2-ethyl-1-methyl-6-oxopyrimidine-5-carbonitrile?
The canonical SMILES for 2-ethyl-1-methyl-6-oxopyrimidine-5-carbonitrile is CCc1ncc(C#N)c(=O)n1C.
What is the InChIKey of 2-ethyl-1-methyl-6-oxopyrimidine-5-carbonitrile?
The InChIKey is HAEDYAAKDBQVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O/c1-3-7-10-5-6(4-9)8(12)11(7)2/h5H,3H2,1-2H3.
What are the key properties of 2-ethyl-1-methyl-6-oxopyrimidine-5-carbonitrile?
2-ethyl-1-methyl-6-oxopyrimidine-5-carbonitrile has a molecular weight of 163.18 g/mol, XLogP of 0.21, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-methyl-6-oxopyrimidine-5-carbonitrile is sourced from PubChem (CID 83694878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).