2-[3-(dimethylamino)propylamino]-6-phenyl-6H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C16H20N6O — CID 11358872

IUPAC2-[3-(dimethylamino)propylamino]-6-phenyl-6H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCN(C)CCCNc1nc2n(n1)C(=O)C(c1ccccc1)C=N2
InChIInChI=1S/C16H20N6O/c1-21(2)10-6-9-17-15-19-16-18-11-13(14(23)22(16)20-15)12-7-4-3-5-8-12/h3-5,7-8,11,13H,6,9-10H2,1-2H3,(H,17,20)
InChIKeyNIEOCGXKTAMEDX-UHFFFAOYSA-N
MW312.38 g/mol
LogP1.78
Rot. Bonds6

About 2-[3-(dimethylamino)propylamino]-6-phenyl-6H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

2-[3-(dimethylamino)propylamino]-6-phenyl-6H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 11358872) has the molecular formula C16H20N6O and a molecular weight of 312.38 g/mol. Its IUPAC name is 2-[3-(dimethylamino)propylamino]-6-phenyl-6H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-[3-(dimethylamino)propylamino]-6-phenyl-6H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID11358872
Molecular FormulaC16H20N6O
Molecular Weight312.38 g/mol
Exact Mass312.17
IUPAC Name2-[3-(dimethylamino)propylamino]-6-phenyl-6H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCN(C)CCCNc1nc2n(n1)C(=O)C(c1ccccc1)C=N2
InChIInChI=1S/C16H20N6O/c1-21(2)10-6-9-17-15-19-16-18-11-13(14(23)22(16)20-15)12-7-4-3-5-8-12/h3-5,7-8,11,13H,6,9-10H2,1-2H3,(H,17,20)
InChIKeyNIEOCGXKTAMEDX-UHFFFAOYSA-N
XLogP1.78
TPSA75.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.38
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[3-(dimethylamino)propylamino]-6-phenyl-6H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one 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 2-[3-(dimethylamino)propylamino]-6-phenyl-6H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-[3-(dimethylamino)propylamino]-6-phenyl-6H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 11358872) is 2-[3-(dimethylamino)propylamino]-6-phenyl-6H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-[3-(dimethylamino)propylamino]-6-phenyl-6H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-[3-(dimethylamino)propylamino]-6-phenyl-6H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CN(C)CCCNc1nc2n(n1)C(=O)C(c1ccccc1)C=N2.
What is the InChIKey of 2-[3-(dimethylamino)propylamino]-6-phenyl-6H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is NIEOCGXKTAMEDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O/c1-21(2)10-6-9-17-15-19-16-18-11-13(14(23)22(16)20-15)12-7-4-3-5-8-12/h3-5,7-8,11,13H,6,9-10H2,1-2H3,(H,17,20).
What are the key properties of 2-[3-(dimethylamino)propylamino]-6-phenyl-6H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
2-[3-(dimethylamino)propylamino]-6-phenyl-6H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 312.38 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)propylamino]-6-phenyl-6H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 11358872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).