1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-carbonitrile

C7H8N3O2+ — CID 71302021

IUPAC1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-carbonitrile
SMILESCN1C(=O)C(C#N)C=[N+](C)C1=O
InChIInChI=1S/C7H8N3O2/c1-9-4-5(3-8)6(11)10(2)7(9)12/h4-5H,1-2H3/q+1
InChIKeyIDEKKMWETZCFJD-UHFFFAOYSA-N
MW166.16 g/mol
LogP-0.57
Rot. Bonds

About 1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-carbonitrile

1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-carbonitrile (PubChem CID 71302021) has the molecular formula C7H8N3O2+ and a molecular weight of 166.16 g/mol. Its IUPAC name is 1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-carbonitrile.

Molecular Properties

Compound Name1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-carbonitrile
PubChem CID71302021
Molecular FormulaC7H8N3O2+
Molecular Weight166.16 g/mol
Exact Mass166.06
IUPAC Name1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-carbonitrile
SMILESCN1C(=O)C(C#N)C=[N+](C)C1=O
InChIInChI=1S/C7H8N3O2/c1-9-4-5(3-8)6(11)10(2)7(9)12/h4-5H,1-2H3/q+1
InChIKeyIDEKKMWETZCFJD-UHFFFAOYSA-N
XLogP-0.57
TPSA64.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.16
LogP ≤ 5-0.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-carbonitrile?
The IUPAC name of 1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-carbonitrile (CID 71302021) is 1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-carbonitrile.
What is the SMILES notation for 1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-carbonitrile?
The canonical SMILES for 1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-carbonitrile is CN1C(=O)C(C#N)C=[N+](C)C1=O.
What is the InChIKey of 1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-carbonitrile?
The InChIKey is IDEKKMWETZCFJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N3O2/c1-9-4-5(3-8)6(11)10(2)7(9)12/h4-5H,1-2H3/q+1.
What are the key properties of 1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-carbonitrile?
1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-carbonitrile has a molecular weight of 166.16 g/mol, XLogP of -0.57, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-carbonitrile is sourced from PubChem (CID 71302021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).