5,6,8-triamino-2-[4-(5,6,8-triamino-4-oxo-3,1-benzoxazin-2-yl)phenyl]-3,1-benzoxazin-4-one

C22H18N8O4 — CID 45274590

IUPAC5,6,8-triamino-2-[4-(5,6,8-triamino-4-oxo-3,1-benzoxazin-2-yl)phenyl]-3,1-benzoxazin-4-one
SMILESNc1cc(N)c2nc(-c3ccc(-c4nc5c(N)cc(N)c(N)c5c(=O)o4)cc3)oc(=O)c2c1N
InChIInChI=1S/C22H18N8O4/c23-9-5-11(25)17-13(15(9)27)21(31)33-19(29-17)7-1-2-8(4-3-7)20-30-18-12(26)6-10(24)16(28)14(18)22(32)34-20/h1-6H,23-28H2
InChIKeyUYBVQCOFFKTRSU-UHFFFAOYSA-N
MW458.44 g/mol
LogP1.52
Rot. Bonds2

About 5,6,8-triamino-2-[4-(5,6,8-triamino-4-oxo-3,1-benzoxazin-2-yl)phenyl]-3,1-benzoxazin-4-one

5,6,8-triamino-2-[4-(5,6,8-triamino-4-oxo-3,1-benzoxazin-2-yl)phenyl]-3,1-benzoxazin-4-one (PubChem CID 45274590) has the molecular formula C22H18N8O4 and a molecular weight of 458.44 g/mol. Its IUPAC name is 5,6,8-triamino-2-[4-(5,6,8-triamino-4-oxo-3,1-benzoxazin-2-yl)phenyl]-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name5,6,8-triamino-2-[4-(5,6,8-triamino-4-oxo-3,1-benzoxazin-2-yl)phenyl]-3,1-benzoxazin-4-one
PubChem CID45274590
Molecular FormulaC22H18N8O4
Molecular Weight458.44 g/mol
Exact Mass458.15
IUPAC Name5,6,8-triamino-2-[4-(5,6,8-triamino-4-oxo-3,1-benzoxazin-2-yl)phenyl]-3,1-benzoxazin-4-one
SMILESNc1cc(N)c2nc(-c3ccc(-c4nc5c(N)cc(N)c(N)c5c(=O)o4)cc3)oc(=O)c2c1N
InChIInChI=1S/C22H18N8O4/c23-9-5-11(25)17-13(15(9)27)21(31)33-19(29-17)7-1-2-8(4-3-7)20-30-18-12(26)6-10(24)16(28)14(18)22(32)34-20/h1-6H,23-28H2
InChIKeyUYBVQCOFFKTRSU-UHFFFAOYSA-N
XLogP1.52
TPSA242.32 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500458.44
LogP ≤ 51.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,6,8-triamino-2-[4-(5,6,8-triamino-4-oxo-3,1-benzoxazin-2-yl)phenyl]-3,1-benzoxazin-4-one?
The IUPAC name of 5,6,8-triamino-2-[4-(5,6,8-triamino-4-oxo-3,1-benzoxazin-2-yl)phenyl]-3,1-benzoxazin-4-one (CID 45274590) is 5,6,8-triamino-2-[4-(5,6,8-triamino-4-oxo-3,1-benzoxazin-2-yl)phenyl]-3,1-benzoxazin-4-one.
What is the SMILES notation for 5,6,8-triamino-2-[4-(5,6,8-triamino-4-oxo-3,1-benzoxazin-2-yl)phenyl]-3,1-benzoxazin-4-one?
The canonical SMILES for 5,6,8-triamino-2-[4-(5,6,8-triamino-4-oxo-3,1-benzoxazin-2-yl)phenyl]-3,1-benzoxazin-4-one is Nc1cc(N)c2nc(-c3ccc(-c4nc5c(N)cc(N)c(N)c5c(=O)o4)cc3)oc(=O)c2c1N.
What is the InChIKey of 5,6,8-triamino-2-[4-(5,6,8-triamino-4-oxo-3,1-benzoxazin-2-yl)phenyl]-3,1-benzoxazin-4-one?
The InChIKey is UYBVQCOFFKTRSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N8O4/c23-9-5-11(25)17-13(15(9)27)21(31)33-19(29-17)7-1-2-8(4-3-7)20-30-18-12(26)6-10(24)16(28)14(18)22(32)34-20/h1-6H,23-28H2.
What are the key properties of 5,6,8-triamino-2-[4-(5,6,8-triamino-4-oxo-3,1-benzoxazin-2-yl)phenyl]-3,1-benzoxazin-4-one?
5,6,8-triamino-2-[4-(5,6,8-triamino-4-oxo-3,1-benzoxazin-2-yl)phenyl]-3,1-benzoxazin-4-one has a molecular weight of 458.44 g/mol, XLogP of 1.52, 2 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,8-triamino-2-[4-(5,6,8-triamino-4-oxo-3,1-benzoxazin-2-yl)phenyl]-3,1-benzoxazin-4-one is sourced from PubChem (CID 45274590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).