2-[4-[[4-[3-(carbamoylamino)-4-methylanilino]-6-chloro-1,3,5-triazin-2-yl]amino]phenyl]sulfanylethyl hydrogen sulfate

C19H20ClN7O5S2 — CID 142234900

About 2-[4-[[4-[3-(carbamoylamino)-4-methylanilino]-6-chloro-1,3,5-triazin-2-yl]amino]phenyl]sulfanylethyl hydrogen sulfate

2-[4-[[4-[3-(carbamoylamino)-4-methylanilino]-6-chloro-1,3,5-triazin-2-yl]amino]phenyl]sulfanylethyl hydrogen sulfate (PubChem CID 142234900) has the molecular formula C19H20ClN7O5S2 and a molecular weight of 526.00 g/mol. Its IUPAC name is 2-[4-[[4-[3-(carbamoylamino)-4-methylanilino]-6-chloro-1,3,5-triazin-2-yl]amino]phenyl]sulfanylethyl hydrogen sulfate.

Molecular Properties

• Compound Name: 2-[4-[[4-[3-(carbamoylamino)-4-methylanilino]-6-chloro-1,3,5-triazin-2-yl]amino]phenyl]sulfanylethyl hydrogen sulfate
• PubChem CID: 142234900
• Molecular Formula: C19H20ClN7O5S2
• Molecular Weight: 526.00 g/mol
• Exact Mass: 525.07
• IUPAC Name: 2-[4-[[4-[3-(carbamoylamino)-4-methylanilino]-6-chloro-1,3,5-triazin-2-yl]amino]phenyl]sulfanylethyl hydrogen sulfate
• SMILES: Cc1ccc(Nc2nc(Cl)nc(Nc3ccc(SCCOS(=O)(=O)O)cc3)n2)cc1NC(N)=O
• InChI: InChI=1S/C19H20ClN7O5S2/c1-11-2-3-13(10-15(11)24-17(21)28)23-19-26-16(20)25-18(27-19)22-12-4-6-14(7-5-12)33-9-8-32-34(29,30)31/h2-7,10H,8-9H2,1H3,(H3,21,24,28)(H,29,30,31)(H2,22,23,25,26,27)
• InChIKey: AFOJRICJAPOVDE-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 181.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.00
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[3-(carbamoylamino)-4-methylanilino]-6-chloro-1,3,5-triazin-2-yl]amino]phenyl]sulfanylethyl hydrogen sulfate?

The IUPAC name of 2-[4-[[4-[3-(carbamoylamino)-4-methylanilino]-6-chloro-1,3,5-triazin-2-yl]amino]phenyl]sulfanylethyl hydrogen sulfate (CID 142234900) is 2-[4-[[4-[3-(carbamoylamino)-4-methylanilino]-6-chloro-1,3,5-triazin-2-yl]amino]phenyl]sulfanylethyl hydrogen sulfate.

What is the SMILES notation for 2-[4-[[4-[3-(carbamoylamino)-4-methylanilino]-6-chloro-1,3,5-triazin-2-yl]amino]phenyl]sulfanylethyl hydrogen sulfate?

The canonical SMILES for 2-[4-[[4-[3-(carbamoylamino)-4-methylanilino]-6-chloro-1,3,5-triazin-2-yl]amino]phenyl]sulfanylethyl hydrogen sulfate is Cc1ccc(Nc2nc(Cl)nc(Nc3ccc(SCCOS(=O)(=O)O)cc3)n2)cc1NC(N)=O.

What is the InChIKey of 2-[4-[[4-[3-(carbamoylamino)-4-methylanilino]-6-chloro-1,3,5-triazin-2-yl]amino]phenyl]sulfanylethyl hydrogen sulfate?

The InChIKey is AFOJRICJAPOVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN7O5S2/c1-11-2-3-13(10-15(11)24-17(21)28)23-19-26-16(20)25-18(27-19)22-12-4-6-14(7-5-12)33-9-8-32-34(29,30)31/h2-7,10H,8-9H2,1H3,(H3,21,24,28)(H,29,30,31)(H2,22,23,25,26,27).

What are the key properties of 2-[4-[[4-[3-(carbamoylamino)-4-methylanilino]-6-chloro-1,3,5-triazin-2-yl]amino]phenyl]sulfanylethyl hydrogen sulfate?

2-[4-[[4-[3-(carbamoylamino)-4-methylanilino]-6-chloro-1,3,5-triazin-2-yl]amino]phenyl]sulfanylethyl hydrogen sulfate has a molecular weight of 526.00 g/mol, XLogP of 3.72, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-[3-(carbamoylamino)-4-methylanilino]-6-chloro-1,3,5-triazin-2-yl]amino]phenyl]sulfanylethyl hydrogen sulfate is sourced from PubChem (CID 142234900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).