4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-N-[(E)-furan-2-ylmethylideneamino]benzamide

C15H14N8O2 — CID 155547048

IUPAC4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-N-[(E)-furan-2-ylmethylideneamino]benzamide
SMILESNc1nc(N)nc(Nc2ccc(C(=O)N/N=C/c3ccco3)cc2)n1
InChIInChI=1S/C15H14N8O2/c16-13-20-14(17)22-15(21-13)19-10-5-3-9(4-6-10)12(24)23-18-8-11-2-1-7-25-11/h1-8H,(H,23,24)(H5,16,17,19,20,21,22)/b18-8+
InChIKeyMSWNGKMJRFFYJY-QGMBQPNBSA-N
MW338.33 g/mol
LogP1.14
Rot. Bonds5

About 4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-N-[(E)-furan-2-ylmethylideneamino]benzamide

4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-N-[(E)-furan-2-ylmethylideneamino]benzamide (PubChem CID 155547048) has the molecular formula C15H14N8O2 and a molecular weight of 338.33 g/mol. Its IUPAC name is 4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-N-[(E)-furan-2-ylmethylideneamino]benzamide.

Molecular Properties

Compound Name4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-N-[(E)-furan-2-ylmethylideneamino]benzamide
PubChem CID155547048
Molecular FormulaC15H14N8O2
Molecular Weight338.33 g/mol
Exact Mass338.12
IUPAC Name4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-N-[(E)-furan-2-ylmethylideneamino]benzamide
SMILESNc1nc(N)nc(Nc2ccc(C(=O)N/N=C/c3ccco3)cc2)n1
InChIInChI=1S/C15H14N8O2/c16-13-20-14(17)22-15(21-13)19-10-5-3-9(4-6-10)12(24)23-18-8-11-2-1-7-25-11/h1-8H,(H,23,24)(H5,16,17,19,20,21,22)/b18-8+
InChIKeyMSWNGKMJRFFYJY-QGMBQPNBSA-N
XLogP1.14
TPSA157.34 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.33
LogP ≤ 51.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-N-[(E)-furan-2-ylmethylideneamino]benzamide?
The IUPAC name of 4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-N-[(E)-furan-2-ylmethylideneamino]benzamide (CID 155547048) is 4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-N-[(E)-furan-2-ylmethylideneamino]benzamide.
What is the SMILES notation for 4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-N-[(E)-furan-2-ylmethylideneamino]benzamide?
The canonical SMILES for 4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-N-[(E)-furan-2-ylmethylideneamino]benzamide is Nc1nc(N)nc(Nc2ccc(C(=O)N/N=C/c3ccco3)cc2)n1.
What is the InChIKey of 4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-N-[(E)-furan-2-ylmethylideneamino]benzamide?
The InChIKey is MSWNGKMJRFFYJY-QGMBQPNBSA-N. The full InChI is InChI=1S/C15H14N8O2/c16-13-20-14(17)22-15(21-13)19-10-5-3-9(4-6-10)12(24)23-18-8-11-2-1-7-25-11/h1-8H,(H,23,24)(H5,16,17,19,20,21,22)/b18-8+.
What are the key properties of 4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-N-[(E)-furan-2-ylmethylideneamino]benzamide?
4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-N-[(E)-furan-2-ylmethylideneamino]benzamide has a molecular weight of 338.33 g/mol, XLogP of 1.14, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-N-[(E)-furan-2-ylmethylideneamino]benzamide is sourced from PubChem (CID 155547048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).