1-(2,4-dimethylbenzene-5-id-1-yl)-2-ethynyl-4,5-dimethyl-6-methylidenepyrimidine;tungsten

C17H17N2W- — CID 59972574

IUPAC1-(2,4-dimethylbenzene-5-id-1-yl)-2-ethynyl-4,5-dimethyl-6-methylidenepyrimidine;tungsten
SMILESC#CC1=NC(C)=C(C)C(=C)N1c1c[c-]c(C)cc1C.[W]
InChIInChI=1S/C17H17N2.W/c1-7-17-18-14(5)13(4)15(6)19(17)16-9-8-11(2)10-12(16)3;/h1,9-10H,6H2,2-5H3;/q-1;
InChIKeyJDNHSLPLQYQJHG-UHFFFAOYSA-N
MW433.18 g/mol
LogP3.76
Rot. Bonds1

About 1-(2,4-dimethylbenzene-5-id-1-yl)-2-ethynyl-4,5-dimethyl-6-methylidenepyrimidine;tungsten

1-(2,4-dimethylbenzene-5-id-1-yl)-2-ethynyl-4,5-dimethyl-6-methylidenepyrimidine;tungsten (PubChem CID 59972574) has the molecular formula C17H17N2W- and a molecular weight of 433.18 g/mol. Its IUPAC name is 1-(2,4-dimethylbenzene-5-id-1-yl)-2-ethynyl-4,5-dimethyl-6-methylidenepyrimidine;tungsten.

Molecular Properties

Compound Name1-(2,4-dimethylbenzene-5-id-1-yl)-2-ethynyl-4,5-dimethyl-6-methylidenepyrimidine;tungsten
PubChem CID59972574
Molecular FormulaC17H17N2W-
Molecular Weight433.18 g/mol
Exact Mass433.09
IUPAC Name1-(2,4-dimethylbenzene-5-id-1-yl)-2-ethynyl-4,5-dimethyl-6-methylidenepyrimidine;tungsten
SMILESC#CC1=NC(C)=C(C)C(=C)N1c1c[c-]c(C)cc1C.[W]
InChIInChI=1S/C17H17N2.W/c1-7-17-18-14(5)13(4)15(6)19(17)16-9-8-11(2)10-12(16)3;/h1,9-10H,6H2,2-5H3;/q-1;
InChIKeyJDNHSLPLQYQJHG-UHFFFAOYSA-N
XLogP3.76
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.18
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2,4-Dimethylbenzene-5-id-1-yl)-2,4,5-trimethyl-6-methylidenepyrimidine;tungsten
CID 59957624
1-(2,4-Dimethylbenzene-5-id-1-yl)-2,4,5-trimethyl-6-methylidenepyrimidine;tungsten(2+)
CID 20657540

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylbenzene-5-id-1-yl)-2-ethynyl-4,5-dimethyl-6-methylidenepyrimidine;tungsten?
The IUPAC name of 1-(2,4-dimethylbenzene-5-id-1-yl)-2-ethynyl-4,5-dimethyl-6-methylidenepyrimidine;tungsten (CID 59972574) is 1-(2,4-dimethylbenzene-5-id-1-yl)-2-ethynyl-4,5-dimethyl-6-methylidenepyrimidine;tungsten.
What is the SMILES notation for 1-(2,4-dimethylbenzene-5-id-1-yl)-2-ethynyl-4,5-dimethyl-6-methylidenepyrimidine;tungsten?
The canonical SMILES for 1-(2,4-dimethylbenzene-5-id-1-yl)-2-ethynyl-4,5-dimethyl-6-methylidenepyrimidine;tungsten is C#CC1=NC(C)=C(C)C(=C)N1c1c[c-]c(C)cc1C.[W].
What is the InChIKey of 1-(2,4-dimethylbenzene-5-id-1-yl)-2-ethynyl-4,5-dimethyl-6-methylidenepyrimidine;tungsten?
The InChIKey is JDNHSLPLQYQJHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N2.W/c1-7-17-18-14(5)13(4)15(6)19(17)16-9-8-11(2)10-12(16)3;/h1,9-10H,6H2,2-5H3;/q-1;.
What are the key properties of 1-(2,4-dimethylbenzene-5-id-1-yl)-2-ethynyl-4,5-dimethyl-6-methylidenepyrimidine;tungsten?
1-(2,4-dimethylbenzene-5-id-1-yl)-2-ethynyl-4,5-dimethyl-6-methylidenepyrimidine;tungsten has a molecular weight of 433.18 g/mol, XLogP of 3.76, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylbenzene-5-id-1-yl)-2-ethynyl-4,5-dimethyl-6-methylidenepyrimidine;tungsten is sourced from PubChem (CID 59972574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).