2-[4-[(4S)-2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl]phenoxy]acetate

C17H14N5O3- — CID 135622673

About 2-[4-[(4S)-2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl]phenoxy]acetate

2-[4-[(4S)-2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl]phenoxy]acetate (PubChem CID 135622673) has the molecular formula C17H14N5O3- and a molecular weight of 336.33 g/mol. Its IUPAC name is 2-[4-[(4S)-2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl]phenoxy]acetate.

Molecular Properties

• Compound Name: 2-[4-[(4S)-2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl]phenoxy]acetate
• PubChem CID: 135622673
• Molecular Formula: C17H14N5O3-
• Molecular Weight: 336.33 g/mol
• Exact Mass: 336.11
• IUPAC Name: 2-[4-[(4S)-2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl]phenoxy]acetate
• SMILES: NC1=N[C@H](c2ccc(OCC(=O)[O-])cc2)n2c(nc3ccccc32)N1
• InChI: InChI=1S/C17H15N5O3/c18-16-20-15(10-5-7-11(8-6-10)25-9-14(23)24)22-13-4-2-1-3-12(13)19-17(22)21-16/h1-8,15H,9H2,(H,23,24)(H3,18,19,20,21)/p-1/t15-/m0/s1
• InChIKey: LGTIGIQJEPXFAO-HNNXBMFYSA-M
• XLogP: 0.45
• TPSA: 117.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	336.33
LogP ≤ 5	0.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4S)-2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl]phenoxy]acetate?

The IUPAC name of 2-[4-[(4S)-2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl]phenoxy]acetate (CID 135622673) is 2-[4-[(4S)-2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl]phenoxy]acetate.

What is the SMILES notation for 2-[4-[(4S)-2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl]phenoxy]acetate?

The canonical SMILES for 2-[4-[(4S)-2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl]phenoxy]acetate is NC1=N[C@H](c2ccc(OCC(=O)[O-])cc2)n2c(nc3ccccc32)N1.

What is the InChIKey of 2-[4-[(4S)-2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl]phenoxy]acetate?

The InChIKey is LGTIGIQJEPXFAO-HNNXBMFYSA-M. The full InChI is InChI=1S/C17H15N5O3/c18-16-20-15(10-5-7-11(8-6-10)25-9-14(23)24)22-13-4-2-1-3-12(13)19-17(22)21-16/h1-8,15H,9H2,(H,23,24)(H3,18,19,20,21)/p-1/t15-/m0/s1.

What are the key properties of 2-[4-[(4S)-2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl]phenoxy]acetate?

2-[4-[(4S)-2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl]phenoxy]acetate has a molecular weight of 336.33 g/mol, XLogP of 0.45, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(4S)-2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl]phenoxy]acetate is sourced from PubChem (CID 135622673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).