2-[cyano-[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]-N,N-diethylpropanamide

C16H28N8O — CID 4518737

About 2-[cyano-[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]-N,N-diethylpropanamide

2-[cyano-[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]-N,N-diethylpropanamide (PubChem CID 4518737) has the molecular formula C16H28N8O and a molecular weight of 348.46 g/mol. Its IUPAC name is 2-[cyano-[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]-N,N-diethylpropanamide.

Molecular Properties

• Compound Name: 2-[cyano-[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]-N,N-diethylpropanamide
• PubChem CID: 4518737
• Molecular Formula: C16H28N8O
• Molecular Weight: 348.46 g/mol
• Exact Mass: 348.24
• IUPAC Name: 2-[cyano-[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]-N,N-diethylpropanamide
• SMILES: CCNc1nc(NC(C)C)nc(N(C#N)C(C)C(=O)N(CC)CC)n1
• InChI: InChI=1S/C16H28N8O/c1-7-18-14-20-15(19-11(4)5)22-16(21-14)24(10-17)12(6)13(25)23(8-2)9-3/h11-12H,7-9H2,1-6H3,(H2,18,19,20,21,22)
• InChIKey: KDWZBKGGJBBLKO-UHFFFAOYSA-N
• XLogP: 1.67
• TPSA: 110.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	348.46
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[cyano-[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]-N,N-diethylpropanamide?

The IUPAC name of 2-[cyano-[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]-N,N-diethylpropanamide (CID 4518737) is 2-[cyano-[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]-N,N-diethylpropanamide.

What is the SMILES notation for 2-[cyano-[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]-N,N-diethylpropanamide?

The canonical SMILES for 2-[cyano-[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]-N,N-diethylpropanamide is CCNc1nc(NC(C)C)nc(N(C#N)C(C)C(=O)N(CC)CC)n1.

What is the InChIKey of 2-[cyano-[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]-N,N-diethylpropanamide?

The InChIKey is KDWZBKGGJBBLKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N8O/c1-7-18-14-20-15(19-11(4)5)22-16(21-14)24(10-17)12(6)13(25)23(8-2)9-3/h11-12H,7-9H2,1-6H3,(H2,18,19,20,21,22).

What are the key properties of 2-[cyano-[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]-N,N-diethylpropanamide?

2-[cyano-[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]-N,N-diethylpropanamide has a molecular weight of 348.46 g/mol, XLogP of 1.67, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[cyano-[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]-N,N-diethylpropanamide is sourced from PubChem (CID 4518737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).