(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate

C20H22N6O3S — CID 40862194

About (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate

(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate (PubChem CID 40862194) has the molecular formula C20H22N6O3S and a molecular weight of 426.50 g/mol. Its IUPAC name is (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate.

Molecular Properties

• Compound Name: (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
• PubChem CID: 40862194
• Molecular Formula: C20H22N6O3S
• Molecular Weight: 426.50 g/mol
• Exact Mass: 426.15
• IUPAC Name: (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
• SMILES: CC(C)[C@H](NC(=O)c1cccs1)C(=O)OCc1nc(N)nc(Nc2ccccc2)n1
• InChI: InChI=1S/C20H22N6O3S/c1-12(2)16(25-17(27)14-9-6-10-30-14)18(28)29-11-15-23-19(21)26-20(24-15)22-13-7-4-3-5-8-13/h3-10,12,16H,11H2,1-2H3,(H,25,27)(H3,21,22,23,24,26)/t16-/m0/s1
• InChIKey: DUHGFCNQSWNZPN-INIZCTEOSA-N
• XLogP: 2.76
• TPSA: 132.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.50
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate?

The IUPAC name of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate (CID 40862194) is (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate.

What is the SMILES notation for (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate?

The canonical SMILES for (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate is CC(C)[C@H](NC(=O)c1cccs1)C(=O)OCc1nc(N)nc(Nc2ccccc2)n1.

What is the InChIKey of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate?

The InChIKey is DUHGFCNQSWNZPN-INIZCTEOSA-N. The full InChI is InChI=1S/C20H22N6O3S/c1-12(2)16(25-17(27)14-9-6-10-30-14)18(28)29-11-15-23-19(21)26-20(24-15)22-13-7-4-3-5-8-13/h3-10,12,16H,11H2,1-2H3,(H,25,27)(H3,21,22,23,24,26)/t16-/m0/s1.

What are the key properties of (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate?

(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate has a molecular weight of 426.50 g/mol, XLogP of 2.76, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate is sourced from PubChem (CID 40862194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).