6-methyl-2,4-dioxo-1H-pyrimidine-5-carbonitrile oxide

C6H5N3O3 — CID 139266843

IUPAC6-methyl-2,4-dioxo-1H-pyrimidine-5-carbonitrile oxide
SMILESCc1[nH]c(=O)[nH]c(=O)c1C#[N+][O-]
InChIInChI=1S/C6H5N3O3/c1-3-4(2-7-12)5(10)9-6(11)8-3/h1H3,(H2,8,9,10,11)
InChIKeyIZZAJURKKTVJPI-UHFFFAOYSA-N
MW167.12 g/mol
LogP-0.45
Rot. Bonds

About 6-methyl-2,4-dioxo-1H-pyrimidine-5-carbonitrile oxide

6-methyl-2,4-dioxo-1H-pyrimidine-5-carbonitrile oxide (PubChem CID 139266843) has the molecular formula C6H5N3O3 and a molecular weight of 167.12 g/mol. Its IUPAC name is 6-methyl-2,4-dioxo-1H-pyrimidine-5-carbonitrile oxide.

Molecular Properties

Compound Name6-methyl-2,4-dioxo-1H-pyrimidine-5-carbonitrile oxide
PubChem CID139266843
Molecular FormulaC6H5N3O3
Molecular Weight167.12 g/mol
Exact Mass167.03
IUPAC Name6-methyl-2,4-dioxo-1H-pyrimidine-5-carbonitrile oxide
SMILESCc1[nH]c(=O)[nH]c(=O)c1C#[N+][O-]
InChIInChI=1S/C6H5N3O3/c1-3-4(2-7-12)5(10)9-6(11)8-3/h1H3,(H2,8,9,10,11)
InChIKeyIZZAJURKKTVJPI-UHFFFAOYSA-N
XLogP-0.45
TPSA93.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.12
LogP ≤ 5-0.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5,6-Dimethyluracil
CID 96031
6-Methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile
CID 351378
1,6-Dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile
CID 14566662
3-fluoro-5,6-dimethyl-1H-pyrimidine-2,4-dione
CID 88845333
6-Ethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile
CID 13352862
3,6-Dimethyluracil-5-carbonitrile
CID 162787545
5-methyl-2,4-dioxo-1H-pyrimidine-6-carbonitrile
CID 54330609
5,6-Dimethylpyrimidin-1-ide-2,4-dione;yttrium
CID 59853474
5,6-dimethyl-1H-pyrimidine-2,4-dione;hydrate
CID 139834375
2,4-dioxo-1H-pyrimidine-5,6-dicarbonitrile
CID 141797901
5,6-dimethyl-1H-pyrimidine-2,4-dione;ethane
CID 142067552
6-methyl-2-methylidene-4-oxo-1H-pyrimidine-5-carbonitrile
CID 142322554

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2,4-dioxo-1H-pyrimidine-5-carbonitrile oxide?
The IUPAC name of 6-methyl-2,4-dioxo-1H-pyrimidine-5-carbonitrile oxide (CID 139266843) is 6-methyl-2,4-dioxo-1H-pyrimidine-5-carbonitrile oxide.
What is the SMILES notation for 6-methyl-2,4-dioxo-1H-pyrimidine-5-carbonitrile oxide?
The canonical SMILES for 6-methyl-2,4-dioxo-1H-pyrimidine-5-carbonitrile oxide is Cc1[nH]c(=O)[nH]c(=O)c1C#[N+][O-].
What is the InChIKey of 6-methyl-2,4-dioxo-1H-pyrimidine-5-carbonitrile oxide?
The InChIKey is IZZAJURKKTVJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N3O3/c1-3-4(2-7-12)5(10)9-6(11)8-3/h1H3,(H2,8,9,10,11).
What are the key properties of 6-methyl-2,4-dioxo-1H-pyrimidine-5-carbonitrile oxide?
6-methyl-2,4-dioxo-1H-pyrimidine-5-carbonitrile oxide has a molecular weight of 167.12 g/mol, XLogP of -0.45, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2,4-dioxo-1H-pyrimidine-5-carbonitrile oxide is sourced from PubChem (CID 139266843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).