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

C15H16N4O2 — CID 114698352

IUPAC7-amino-6-[(3-methyl-4-pyridinyl)methylamino]-4H-1,4-benzoxazin-3-one
SMILESCc1cnccc1CNc1cc2c(cc1N)OCC(=O)N2
InChIInChI=1S/C15H16N4O2/c1-9-6-17-3-2-10(9)7-18-12-5-13-14(4-11(12)16)21-8-15(20)19-13/h2-6,18H,7-8,16H2,1H3,(H,19,20)
InChIKeyPFHJHQGOZOBYAG-UHFFFAOYSA-N
MW284.32 g/mol
LogP1.92
Rot. Bonds3

About 7-amino-6-[(3-methyl-4-pyridinyl)methylamino]-4H-1,4-benzoxazin-3-one

7-amino-6-[(3-methyl-4-pyridinyl)methylamino]-4H-1,4-benzoxazin-3-one (PubChem CID 114698352) has the molecular formula C15H16N4O2 and a molecular weight of 284.32 g/mol. Its IUPAC name is 7-amino-6-[(3-methyl-4-pyridinyl)methylamino]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-amino-6-[(3-methyl-4-pyridinyl)methylamino]-4H-1,4-benzoxazin-3-one
PubChem CID114698352
Molecular FormulaC15H16N4O2
Molecular Weight284.32 g/mol
Exact Mass284.13
IUPAC Name7-amino-6-[(3-methyl-4-pyridinyl)methylamino]-4H-1,4-benzoxazin-3-one
SMILESCc1cnccc1CNc1cc2c(cc1N)OCC(=O)N2
InChIInChI=1S/C15H16N4O2/c1-9-6-17-3-2-10(9)7-18-12-5-13-14(4-11(12)16)21-8-15(20)19-13/h2-6,18H,7-8,16H2,1H3,(H,19,20)
InChIKeyPFHJHQGOZOBYAG-UHFFFAOYSA-N
XLogP1.92
TPSA89.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-amino-6-(ethylamino)-4H-1,4-benzoxazin-3-one
CID 43479176
7-amino-6-[(4-methyl-1,3-thiazol-5-yl)methylamino]-4H-1,4-benzoxazin-3-one
CID 63280742
7-amino-6-[(1-methylpyrazol-3-yl)methylamino]-4H-1,4-benzoxazin-3-one
CID 82882719
7-amino-6-(1-pyridin-4-ylethylamino)-4H-1,4-benzoxazin-3-one
CID 43523996
7-amino-6-[(3-bromophenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 61400882
2-[(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-N-methylacetamide
CID 43479338
7-amino-6-(2,4-dimethylanilino)-4H-1,4-benzoxazin-3-one
CID 43479274
7-amino-6-methyl-4H-1,4-benzoxazin-3-one
CID 19908759
7-amino-6-(2-pyridin-2-ylethylamino)-4H-1,4-benzoxazin-3-one
CID 43479162
7-amino-6-[(2-methyl-2-methylsulfonylpropyl)amino]-4H-1,4-benzoxazin-3-one
CID 79561041
7-amino-6-(3-hydroxybutylamino)-4H-1,4-benzoxazin-3-one
CID 64926874
7-amino-6-[2-(1-methylpyrazol-4-yl)ethylamino]-4H-1,4-benzoxazin-3-one
CID 80685011

Frequently Asked Questions

What is the IUPAC name of 7-amino-6-[(3-methyl-4-pyridinyl)methylamino]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-amino-6-[(3-methyl-4-pyridinyl)methylamino]-4H-1,4-benzoxazin-3-one (CID 114698352) is 7-amino-6-[(3-methyl-4-pyridinyl)methylamino]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-amino-6-[(3-methyl-4-pyridinyl)methylamino]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-amino-6-[(3-methyl-4-pyridinyl)methylamino]-4H-1,4-benzoxazin-3-one is Cc1cnccc1CNc1cc2c(cc1N)OCC(=O)N2.
What is the InChIKey of 7-amino-6-[(3-methyl-4-pyridinyl)methylamino]-4H-1,4-benzoxazin-3-one?
The InChIKey is PFHJHQGOZOBYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2/c1-9-6-17-3-2-10(9)7-18-12-5-13-14(4-11(12)16)21-8-15(20)19-13/h2-6,18H,7-8,16H2,1H3,(H,19,20).
What are the key properties of 7-amino-6-[(3-methyl-4-pyridinyl)methylamino]-4H-1,4-benzoxazin-3-one?
7-amino-6-[(3-methyl-4-pyridinyl)methylamino]-4H-1,4-benzoxazin-3-one has a molecular weight of 284.32 g/mol, XLogP of 1.92, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-6-[(3-methyl-4-pyridinyl)methylamino]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 114698352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).