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

C14H16N4O2 — CID 60697346

IUPAC2-methyl-6-[(1-methylimidazol-2-yl)methylamino]-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(NCc3nccn3C)cc2NC1=O
InChIInChI=1S/C14H16N4O2/c1-9-14(19)17-11-7-10(3-4-12(11)20-9)16-8-13-15-5-6-18(13)2/h3-7,9,16H,8H2,1-2H3,(H,17,19)
InChIKeyUOZZSEDTCBUJIR-UHFFFAOYSA-N
MW272.31 g/mol
LogP1.75
Rot. Bonds3

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

2-methyl-6-[(1-methylimidazol-2-yl)methylamino]-4H-1,4-benzoxazin-3-one (PubChem CID 60697346) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is 2-methyl-6-[(1-methylimidazol-2-yl)methylamino]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-methyl-6-[(1-methylimidazol-2-yl)methylamino]-4H-1,4-benzoxazin-3-one
PubChem CID60697346
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC Name2-methyl-6-[(1-methylimidazol-2-yl)methylamino]-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(NCc3nccn3C)cc2NC1=O
InChIInChI=1S/C14H16N4O2/c1-9-14(19)17-11-7-10(3-4-12(11)20-9)16-8-13-15-5-6-18(13)2/h3-7,9,16H,8H2,1-2H3,(H,17,19)
InChIKeyUOZZSEDTCBUJIR-UHFFFAOYSA-N
XLogP1.75
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-6-[(5-methyl-2-pyridinyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 81307304
6-(3-chloropropylamino)-2-methyl-4H-1,4-benzoxazin-3-one
CID 115215423
6-(2-hydroxyethylamino)-2-methyl-4H-1,4-benzoxazin-3-one
CID 82494411
6-[(3-bromofuran-2-yl)methylamino]-2-methyl-4H-1,4-benzoxazin-3-one
CID 103817840
6-(cyclopropylmethylamino)-2-methyl-4H-1,4-benzoxazin-3-one
CID 43685723
2-methyl-6-(2-methylbutylamino)-4H-1,4-benzoxazin-3-one
CID 43685669
2-methyl-6-(3-oxobutylamino)-4H-1,4-benzoxazin-3-one
CID 115235415
3-amino-2,2-dimethyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanamide;hydrochloride
CID 119694614
(2R)-2-imidazol-1-yl-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]propanamide
CID 92583155
(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)carbamic acid
CID 115170648
N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]propanamide
CID 42506170
N,N-dimethyl-4-[(1-methylimidazol-2-yl)methylamino]pyridine-2-carboxamide
CID 63295796

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[(1-methylimidazol-2-yl)methylamino]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 2-methyl-6-[(1-methylimidazol-2-yl)methylamino]-4H-1,4-benzoxazin-3-one (CID 60697346) is 2-methyl-6-[(1-methylimidazol-2-yl)methylamino]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-methyl-6-[(1-methylimidazol-2-yl)methylamino]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 2-methyl-6-[(1-methylimidazol-2-yl)methylamino]-4H-1,4-benzoxazin-3-one is CC1Oc2ccc(NCc3nccn3C)cc2NC1=O.
What is the InChIKey of 2-methyl-6-[(1-methylimidazol-2-yl)methylamino]-4H-1,4-benzoxazin-3-one?
The InChIKey is UOZZSEDTCBUJIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2/c1-9-14(19)17-11-7-10(3-4-12(11)20-9)16-8-13-15-5-6-18(13)2/h3-7,9,16H,8H2,1-2H3,(H,17,19).
What are the key properties of 2-methyl-6-[(1-methylimidazol-2-yl)methylamino]-4H-1,4-benzoxazin-3-one?
2-methyl-6-[(1-methylimidazol-2-yl)methylamino]-4H-1,4-benzoxazin-3-one has a molecular weight of 272.31 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[(1-methylimidazol-2-yl)methylamino]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 60697346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).