2-ethyl-6-oxo-1H-pyrimidine-5-carbonitrile

C7H7N3O — CID 82651482

IUPAC2-ethyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCCc1ncc(C#N)c(=O)[nH]1
InChIInChI=1S/C7H7N3O/c1-2-6-9-4-5(3-8)7(11)10-6/h4H,2H2,1H3,(H,9,10,11)
InChIKeyBCPMDJFARLCKEN-UHFFFAOYSA-N
MW149.15 g/mol
LogP0.20
Rot. Bonds1

About 2-ethyl-6-oxo-1H-pyrimidine-5-carbonitrile

2-ethyl-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 82651482) has the molecular formula C7H7N3O and a molecular weight of 149.15 g/mol. Its IUPAC name is 2-ethyl-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-ethyl-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID82651482
Molecular FormulaC7H7N3O
Molecular Weight149.15 g/mol
Exact Mass149.06
IUPAC Name2-ethyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCCc1ncc(C#N)c(=O)[nH]1
InChIInChI=1S/C7H7N3O/c1-2-6-9-4-5(3-8)7(11)10-6/h4H,2H2,1H3,(H,9,10,11)
InChIKeyBCPMDJFARLCKEN-UHFFFAOYSA-N
XLogP0.20
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.15
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-ethyl-6-oxo-1H-pyrimidine-5-carbonitrile (CID 82651482) is 2-ethyl-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-ethyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-ethyl-6-oxo-1H-pyrimidine-5-carbonitrile is CCc1ncc(C#N)c(=O)[nH]1.
What is the InChIKey of 2-ethyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is BCPMDJFARLCKEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3O/c1-2-6-9-4-5(3-8)7(11)10-6/h4H,2H2,1H3,(H,9,10,11).
What are the key properties of 2-ethyl-6-oxo-1H-pyrimidine-5-carbonitrile?
2-ethyl-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 149.15 g/mol, XLogP of 0.20, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 82651482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).