5-[(2,6-dimethylanilino)methyl]-2-[(4E,6Z)-9,9-dimethyldeca-1,4,6-trien-5-yl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;ethane

C28H39N5O — CID 143995212

IUPAC5-[(2,6-dimethylanilino)methyl]-2-[(4E,6Z)-9,9-dimethyldeca-1,4,6-trien-5-yl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;ethane
SMILESC=CC/C=C(\C=C/CC(C)(C)C)c1nc2nc(CNc3c(C)cccc3C)cc(=O)n2[nH]1.CC
InChIInChI=1S/C26H33N5O.C2H6/c1-7-8-13-20(14-10-15-26(4,5)6)24-29-25-28-21(16-22(32)31(25)30-24)17-27-23-18(2)11-9-12-19(23)3;1-2/h7,9-14,16,27H,1,8,15,17H2,2-6H3,(H,28,29,30);1-2H3/b14-10-,20-13+;
InChIKeyMAQQDIWBHDOOEH-KSYDZQSVSA-N
MW461.65 g/mol
LogP6.62
Rot. Bonds8

About 5-[(2,6-dimethylanilino)methyl]-2-[(4E,6Z)-9,9-dimethyldeca-1,4,6-trien-5-yl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;ethane

5-[(2,6-dimethylanilino)methyl]-2-[(4E,6Z)-9,9-dimethyldeca-1,4,6-trien-5-yl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;ethane (PubChem CID 143995212) has the molecular formula C28H39N5O and a molecular weight of 461.65 g/mol. Its IUPAC name is 5-[(2,6-dimethylanilino)methyl]-2-[(4E,6Z)-9,9-dimethyldeca-1,4,6-trien-5-yl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;ethane.

Molecular Properties

Compound Name5-[(2,6-dimethylanilino)methyl]-2-[(4E,6Z)-9,9-dimethyldeca-1,4,6-trien-5-yl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;ethane
PubChem CID143995212
Molecular FormulaC28H39N5O
Molecular Weight461.65 g/mol
Exact Mass461.32
IUPAC Name5-[(2,6-dimethylanilino)methyl]-2-[(4E,6Z)-9,9-dimethyldeca-1,4,6-trien-5-yl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;ethane
SMILESC=CC/C=C(\C=C/CC(C)(C)C)c1nc2nc(CNc3c(C)cccc3C)cc(=O)n2[nH]1.CC
InChIInChI=1S/C26H33N5O.C2H6/c1-7-8-13-20(14-10-15-26(4,5)6)24-29-25-28-21(16-22(32)31(25)30-24)17-27-23-18(2)11-9-12-19(23)3;1-2/h7,9-14,16,27H,1,8,15,17H2,2-6H3,(H,28,29,30);1-2H3/b14-10-,20-13+;
InChIKeyMAQQDIWBHDOOEH-KSYDZQSVSA-N
XLogP6.62
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.65
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[(2,6-dimethylanilino)methyl]-2-[(4E,6Z)-9,9-dimethyldeca-1,4,6-trien-5-yl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(2,6-dimethylanilino)methyl]-2-[(4E,6Z)-9,9-dimethyldeca-1,4,6-trien-5-yl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;ethane?
The IUPAC name of 5-[(2,6-dimethylanilino)methyl]-2-[(4E,6Z)-9,9-dimethyldeca-1,4,6-trien-5-yl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;ethane (CID 143995212) is 5-[(2,6-dimethylanilino)methyl]-2-[(4E,6Z)-9,9-dimethyldeca-1,4,6-trien-5-yl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;ethane.
What is the SMILES notation for 5-[(2,6-dimethylanilino)methyl]-2-[(4E,6Z)-9,9-dimethyldeca-1,4,6-trien-5-yl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;ethane?
The canonical SMILES for 5-[(2,6-dimethylanilino)methyl]-2-[(4E,6Z)-9,9-dimethyldeca-1,4,6-trien-5-yl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;ethane is C=CC/C=C(\C=C/CC(C)(C)C)c1nc2nc(CNc3c(C)cccc3C)cc(=O)n2[nH]1.CC.
What is the InChIKey of 5-[(2,6-dimethylanilino)methyl]-2-[(4E,6Z)-9,9-dimethyldeca-1,4,6-trien-5-yl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;ethane?
The InChIKey is MAQQDIWBHDOOEH-KSYDZQSVSA-N. The full InChI is InChI=1S/C26H33N5O.C2H6/c1-7-8-13-20(14-10-15-26(4,5)6)24-29-25-28-21(16-22(32)31(25)30-24)17-27-23-18(2)11-9-12-19(23)3;1-2/h7,9-14,16,27H,1,8,15,17H2,2-6H3,(H,28,29,30);1-2H3/b14-10-,20-13+;.
What are the key properties of 5-[(2,6-dimethylanilino)methyl]-2-[(4E,6Z)-9,9-dimethyldeca-1,4,6-trien-5-yl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;ethane?
5-[(2,6-dimethylanilino)methyl]-2-[(4E,6Z)-9,9-dimethyldeca-1,4,6-trien-5-yl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;ethane has a molecular weight of 461.65 g/mol, XLogP of 6.62, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,6-dimethylanilino)methyl]-2-[(4E,6Z)-9,9-dimethyldeca-1,4,6-trien-5-yl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;ethane is sourced from PubChem (CID 143995212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).