2-methyl-6-[(5-methyl-2-pyridinyl)methylamino]-4H-1,4-benzoxazin-3-one

C16H17N3O2 — CID 81307304

IUPAC2-methyl-6-[(5-methyl-2-pyridinyl)methylamino]-4H-1,4-benzoxazin-3-one
SMILESCc1ccc(CNc2ccc3c(c2)NC(=O)C(C)O3)nc1
InChIInChI=1S/C16H17N3O2/c1-10-3-4-13(17-8-10)9-18-12-5-6-15-14(7-12)19-16(20)11(2)21-15/h3-8,11,18H,9H2,1-2H3,(H,19,20)
InChIKeySTJNPMCCOHYQJQ-UHFFFAOYSA-N
MW283.33 g/mol
LogP2.72
Rot. Bonds3

About 2-methyl-6-[(5-methyl-2-pyridinyl)methylamino]-4H-1,4-benzoxazin-3-one

2-methyl-6-[(5-methyl-2-pyridinyl)methylamino]-4H-1,4-benzoxazin-3-one (PubChem CID 81307304) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 2-methyl-6-[(5-methyl-2-pyridinyl)methylamino]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-methyl-6-[(5-methyl-2-pyridinyl)methylamino]-4H-1,4-benzoxazin-3-one
PubChem CID81307304
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name2-methyl-6-[(5-methyl-2-pyridinyl)methylamino]-4H-1,4-benzoxazin-3-one
SMILESCc1ccc(CNc2ccc3c(c2)NC(=O)C(C)O3)nc1
InChIInChI=1S/C16H17N3O2/c1-10-3-4-13(17-8-10)9-18-12-5-6-15-14(7-12)19-16(20)11(2)21-15/h3-8,11,18H,9H2,1-2H3,(H,19,20)
InChIKeySTJNPMCCOHYQJQ-UHFFFAOYSA-N
XLogP2.72
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 2-methyl-6-[(5-methyl-2-pyridinyl)methylamino]-4H-1,4-benzoxazin-3-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-methyl-6-[(5-methyl-2-pyridinyl)methylamino]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 2-methyl-6-[(5-methyl-2-pyridinyl)methylamino]-4H-1,4-benzoxazin-3-one (CID 81307304) is 2-methyl-6-[(5-methyl-2-pyridinyl)methylamino]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-methyl-6-[(5-methyl-2-pyridinyl)methylamino]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 2-methyl-6-[(5-methyl-2-pyridinyl)methylamino]-4H-1,4-benzoxazin-3-one is Cc1ccc(CNc2ccc3c(c2)NC(=O)C(C)O3)nc1.
What is the InChIKey of 2-methyl-6-[(5-methyl-2-pyridinyl)methylamino]-4H-1,4-benzoxazin-3-one?
The InChIKey is STJNPMCCOHYQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-10-3-4-13(17-8-10)9-18-12-5-6-15-14(7-12)19-16(20)11(2)21-15/h3-8,11,18H,9H2,1-2H3,(H,19,20).
What are the key properties of 2-methyl-6-[(5-methyl-2-pyridinyl)methylamino]-4H-1,4-benzoxazin-3-one?
2-methyl-6-[(5-methyl-2-pyridinyl)methylamino]-4H-1,4-benzoxazin-3-one has a molecular weight of 283.33 g/mol, XLogP of 2.72, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[(5-methyl-2-pyridinyl)methylamino]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 81307304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).