9-amino-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;1,3-dimethylpyrrolidine

C17H25N5O2 — CID 144642540

IUPAC9-amino-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;1,3-dimethylpyrrolidine
SMILESCC1C(=O)NN=C2COc3ccc(N)cc3N21.CC1CCN(C)C1
InChIInChI=1S/C11H12N4O2.C6H13N/c1-6-11(16)14-13-10-5-17-9-3-2-7(12)4-8(9)15(6)10;1-6-3-4-7(2)5-6/h2-4,6H,5,12H2,1H3,(H,14,16);6H,3-5H2,1-2H3
InChIKeyOJVPCQWTRXFTCU-UHFFFAOYSA-N
MW331.42 g/mol
LogP1.26
Rot. Bonds

About 9-amino-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;1,3-dimethylpyrrolidine

9-amino-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;1,3-dimethylpyrrolidine (PubChem CID 144642540) has the molecular formula C17H25N5O2 and a molecular weight of 331.42 g/mol. Its IUPAC name is 9-amino-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;1,3-dimethylpyrrolidine.

Molecular Properties

Compound Name9-amino-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;1,3-dimethylpyrrolidine
PubChem CID144642540
Molecular FormulaC17H25N5O2
Molecular Weight331.42 g/mol
Exact Mass331.20
IUPAC Name9-amino-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;1,3-dimethylpyrrolidine
SMILESCC1C(=O)NN=C2COc3ccc(N)cc3N21.CC1CCN(C)C1
InChIInChI=1S/C11H12N4O2.C6H13N/c1-6-11(16)14-13-10-5-17-9-3-2-7(12)4-8(9)15(6)10;1-6-3-4-7(2)5-6/h2-4,6H,5,12H2,1H3,(H,14,16);6H,3-5H2,1-2H3
InChIKeyOJVPCQWTRXFTCU-UHFFFAOYSA-N
XLogP1.26
TPSA83.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-amino-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;1,3-dimethylpyrrolidine?
The IUPAC name of 9-amino-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;1,3-dimethylpyrrolidine (CID 144642540) is 9-amino-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;1,3-dimethylpyrrolidine.
What is the SMILES notation for 9-amino-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;1,3-dimethylpyrrolidine?
The canonical SMILES for 9-amino-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;1,3-dimethylpyrrolidine is CC1C(=O)NN=C2COc3ccc(N)cc3N21.CC1CCN(C)C1.
What is the InChIKey of 9-amino-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;1,3-dimethylpyrrolidine?
The InChIKey is OJVPCQWTRXFTCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2.C6H13N/c1-6-11(16)14-13-10-5-17-9-3-2-7(12)4-8(9)15(6)10;1-6-3-4-7(2)5-6/h2-4,6H,5,12H2,1H3,(H,14,16);6H,3-5H2,1-2H3.
What are the key properties of 9-amino-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;1,3-dimethylpyrrolidine?
9-amino-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;1,3-dimethylpyrrolidine has a molecular weight of 331.42 g/mol, XLogP of 1.26, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-amino-1-methyl-3,5-dihydro-1H-[1,2,4]triazino[3,4-c][1,4]benzoxazin-2-one;1,3-dimethylpyrrolidine is sourced from PubChem (CID 144642540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).