[1-cyano-4-(2,5-dimethyl-6-oxo-1H-pyrimidin-4-yl)penta-2,4-dienylidene]tungsten

C12H11N3OW — CID 159351941

IUPAC[1-cyano-4-(2,5-dimethyl-6-oxo-1H-pyrimidin-4-yl)penta-2,4-dienylidene]tungsten
SMILESC=C(C=CC(=[W])C#N)c1nc(C)[nH]c(=O)c1C
InChIInChI=1S/C12H11N3O.W/c1-8(6-4-5-7-13)11-9(2)12(16)15-10(3)14-11;/h4,6H,1H2,2-3H3,(H,14,15,16);
InChIKeyPTQYYWAWTYRFLR-UHFFFAOYSA-N
MW397.08 g/mol
LogP1.20
Rot. Bonds3

About [1-cyano-4-(2,5-dimethyl-6-oxo-1H-pyrimidin-4-yl)penta-2,4-dienylidene]tungsten

[1-cyano-4-(2,5-dimethyl-6-oxo-1H-pyrimidin-4-yl)penta-2,4-dienylidene]tungsten (PubChem CID 159351941) has the molecular formula C12H11N3OW and a molecular weight of 397.08 g/mol. Its IUPAC name is [1-cyano-4-(2,5-dimethyl-6-oxo-1H-pyrimidin-4-yl)penta-2,4-dienylidene]tungsten.

Molecular Properties

Compound Name[1-cyano-4-(2,5-dimethyl-6-oxo-1H-pyrimidin-4-yl)penta-2,4-dienylidene]tungsten
PubChem CID159351941
Molecular FormulaC12H11N3OW
Molecular Weight397.08 g/mol
Exact Mass397.04
IUPAC Name[1-cyano-4-(2,5-dimethyl-6-oxo-1H-pyrimidin-4-yl)penta-2,4-dienylidene]tungsten
SMILESC=C(C=CC(=[W])C#N)c1nc(C)[nH]c(=O)c1C
InChIInChI=1S/C12H11N3O.W/c1-8(6-4-5-7-13)11-9(2)12(16)15-10(3)14-11;/h4,6H,1H2,2-3H3,(H,14,15,16);
InChIKeyPTQYYWAWTYRFLR-UHFFFAOYSA-N
XLogP1.20
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.08
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-cyano-4-(2,5-dimethyl-6-oxo-1H-pyrimidin-4-yl)penta-2,4-dienylidene]tungsten?
The IUPAC name of [1-cyano-4-(2,5-dimethyl-6-oxo-1H-pyrimidin-4-yl)penta-2,4-dienylidene]tungsten (CID 159351941) is [1-cyano-4-(2,5-dimethyl-6-oxo-1H-pyrimidin-4-yl)penta-2,4-dienylidene]tungsten.
What is the SMILES notation for [1-cyano-4-(2,5-dimethyl-6-oxo-1H-pyrimidin-4-yl)penta-2,4-dienylidene]tungsten?
The canonical SMILES for [1-cyano-4-(2,5-dimethyl-6-oxo-1H-pyrimidin-4-yl)penta-2,4-dienylidene]tungsten is C=C(C=CC(=[W])C#N)c1nc(C)[nH]c(=O)c1C.
What is the InChIKey of [1-cyano-4-(2,5-dimethyl-6-oxo-1H-pyrimidin-4-yl)penta-2,4-dienylidene]tungsten?
The InChIKey is PTQYYWAWTYRFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O.W/c1-8(6-4-5-7-13)11-9(2)12(16)15-10(3)14-11;/h4,6H,1H2,2-3H3,(H,14,15,16);.
What are the key properties of [1-cyano-4-(2,5-dimethyl-6-oxo-1H-pyrimidin-4-yl)penta-2,4-dienylidene]tungsten?
[1-cyano-4-(2,5-dimethyl-6-oxo-1H-pyrimidin-4-yl)penta-2,4-dienylidene]tungsten has a molecular weight of 397.08 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-cyano-4-(2,5-dimethyl-6-oxo-1H-pyrimidin-4-yl)penta-2,4-dienylidene]tungsten is sourced from PubChem (CID 159351941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).