[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate

C22H24N6O4S — CID 47012077

About [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate

[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate (PubChem CID 47012077) has the molecular formula C22H24N6O4S and a molecular weight of 468.54 g/mol. Its IUPAC name is [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate.

Molecular Properties

• Compound Name: [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate
• PubChem CID: 47012077
• Molecular Formula: C22H24N6O4S
• Molecular Weight: 468.54 g/mol
• Exact Mass: 468.16
• IUPAC Name: [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate
• SMILES: Cc1ccc(Nc2nc(N)nc(COC(=O)CCNC(=O)CCC(=O)c3cccs3)n2)cc1
• InChI: InChI=1S/C22H24N6O4S/c1-14-4-6-15(7-5-14)25-22-27-18(26-21(23)28-22)13-32-20(31)10-11-24-19(30)9-8-16(29)17-3-2-12-33-17/h2-7,12H,8-11,13H2,1H3,(H,24,30)(H3,23,25,26,27,28)
• InChIKey: RXWJKXRHZYPRFT-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 149.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.54
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate?

The IUPAC name of [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate (CID 47012077) is [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate.

What is the SMILES notation for [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate?

The canonical SMILES for [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate is Cc1ccc(Nc2nc(N)nc(COC(=O)CCNC(=O)CCC(=O)c3cccs3)n2)cc1.

What is the InChIKey of [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate?

The InChIKey is RXWJKXRHZYPRFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O4S/c1-14-4-6-15(7-5-14)25-22-27-18(26-21(23)28-22)13-32-20(31)10-11-24-19(30)9-8-16(29)17-3-2-12-33-17/h2-7,12H,8-11,13H2,1H3,(H,24,30)(H3,23,25,26,27,28).

What are the key properties of [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate?

[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate has a molecular weight of 468.54 g/mol, XLogP of 2.78, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate is sourced from PubChem (CID 47012077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).