6-amino-2-[6-(6-amino-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]-3,1-benzoxazin-4-one

C21H13N5O4 — CID 59140890

IUPAC6-amino-2-[6-(6-amino-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]-3,1-benzoxazin-4-one
SMILESNc1ccc2nc(-c3cccc(-c4nc5ccc(N)cc5c(=O)o4)n3)oc(=O)c2c1
InChIInChI=1S/C21H13N5O4/c22-10-4-6-14-12(8-10)20(27)29-18(25-14)16-2-1-3-17(24-16)19-26-15-7-5-11(23)9-13(15)21(28)30-19/h1-9H,22-23H2
InChIKeyPUFSWQLEYFQPOL-UHFFFAOYSA-N
MW399.37 g/mol
LogP2.58
Rot. Bonds2

About 6-amino-2-[6-(6-amino-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]-3,1-benzoxazin-4-one

6-amino-2-[6-(6-amino-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]-3,1-benzoxazin-4-one (PubChem CID 59140890) has the molecular formula C21H13N5O4 and a molecular weight of 399.37 g/mol. Its IUPAC name is 6-amino-2-[6-(6-amino-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name6-amino-2-[6-(6-amino-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]-3,1-benzoxazin-4-one
PubChem CID59140890
Molecular FormulaC21H13N5O4
Molecular Weight399.37 g/mol
Exact Mass399.10
IUPAC Name6-amino-2-[6-(6-amino-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]-3,1-benzoxazin-4-one
SMILESNc1ccc2nc(-c3cccc(-c4nc5ccc(N)cc5c(=O)o4)n3)oc(=O)c2c1
InChIInChI=1S/C21H13N5O4/c22-10-4-6-14-12(8-10)20(27)29-18(25-14)16-2-1-3-17(24-16)19-26-15-7-5-11(23)9-13(15)21(28)30-19/h1-9H,22-23H2
InChIKeyPUFSWQLEYFQPOL-UHFFFAOYSA-N
XLogP2.58
TPSA151.13 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.37
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[6-(6-amino-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]-3,1-benzoxazin-4-one?
The IUPAC name of 6-amino-2-[6-(6-amino-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]-3,1-benzoxazin-4-one (CID 59140890) is 6-amino-2-[6-(6-amino-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]-3,1-benzoxazin-4-one.
What is the SMILES notation for 6-amino-2-[6-(6-amino-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]-3,1-benzoxazin-4-one?
The canonical SMILES for 6-amino-2-[6-(6-amino-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]-3,1-benzoxazin-4-one is Nc1ccc2nc(-c3cccc(-c4nc5ccc(N)cc5c(=O)o4)n3)oc(=O)c2c1.
What is the InChIKey of 6-amino-2-[6-(6-amino-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]-3,1-benzoxazin-4-one?
The InChIKey is PUFSWQLEYFQPOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13N5O4/c22-10-4-6-14-12(8-10)20(27)29-18(25-14)16-2-1-3-17(24-16)19-26-15-7-5-11(23)9-13(15)21(28)30-19/h1-9H,22-23H2.
What are the key properties of 6-amino-2-[6-(6-amino-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]-3,1-benzoxazin-4-one?
6-amino-2-[6-(6-amino-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]-3,1-benzoxazin-4-one has a molecular weight of 399.37 g/mol, XLogP of 2.58, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[6-(6-amino-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]-3,1-benzoxazin-4-one is sourced from PubChem (CID 59140890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).