2-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-methylpropanedioic acid;3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]propanoic acid;(4,6-dichloro-1,3,5-triazin-2-yl)urea

C17H15Cl6N13O7 — CID 159944503

About 2-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-methylpropanedioic acid;3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]propanoic acid;(4,6-dichloro-1,3,5-triazin-2-yl)urea

2-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-methylpropanedioic acid;3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]propanoic acid;(4,6-dichloro-1,3,5-triazin-2-yl)urea (PubChem CID 159944503) has the molecular formula C17H15Cl6N13O7 and a molecular weight of 726.11 g/mol. Its IUPAC name is 2-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-methylpropanedioic acid;3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]propanoic acid;(4,6-dichloro-1,3,5-triazin-2-yl)urea.

Molecular Properties

• Compound Name: 2-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-methylpropanedioic acid;3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]propanoic acid;(4,6-dichloro-1,3,5-triazin-2-yl)urea
• PubChem CID: 159944503
• Molecular Formula: C17H15Cl6N13O7
• Molecular Weight: 726.11 g/mol
• Exact Mass: 722.93
• IUPAC Name: 2-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-methylpropanedioic acid;3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]propanoic acid;(4,6-dichloro-1,3,5-triazin-2-yl)urea
• SMILES: CC(Nc1nc(Cl)nc(Cl)n1)(C(=O)O)C(=O)O.NC(=O)Nc1nc(Cl)nc(Cl)n1.O=C(O)CCNc1nc(Cl)nc(Cl)n1
• InChI: InChI=1S/C7H6Cl2N4O4.C6H6Cl2N4O2.C4H3Cl2N5O/c1-7(2(14)15,3(16)17)13-6-11-4(8)10-5(9)12-6;7-4-10-5(8)12-6(11-4)9-2-1-3(13)14;5-1-8-2(6)10-4(9-1)11-3(7)12/h1H3,(H,14,15)(H,16,17)(H,10,11,12,13);1-2H2,(H,13,14)(H,9,10,11,12);(H3,7,8,9,10,11,12)
• InChIKey: OBHWCZKHIJXMFV-UHFFFAOYSA-N
• XLogP: 2.25
• TPSA: 307.09 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	726.11
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-methylpropanedioic acid;3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]propanoic acid;(4,6-dichloro-1,3,5-triazin-2-yl)urea?

The IUPAC name of 2-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-methylpropanedioic acid;3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]propanoic acid;(4,6-dichloro-1,3,5-triazin-2-yl)urea (CID 159944503) is 2-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-methylpropanedioic acid;3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]propanoic acid;(4,6-dichloro-1,3,5-triazin-2-yl)urea.

What is the SMILES notation for 2-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-methylpropanedioic acid;3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]propanoic acid;(4,6-dichloro-1,3,5-triazin-2-yl)urea?

The canonical SMILES for 2-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-methylpropanedioic acid;3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]propanoic acid;(4,6-dichloro-1,3,5-triazin-2-yl)urea is CC(Nc1nc(Cl)nc(Cl)n1)(C(=O)O)C(=O)O.NC(=O)Nc1nc(Cl)nc(Cl)n1.O=C(O)CCNc1nc(Cl)nc(Cl)n1.

What is the InChIKey of 2-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-methylpropanedioic acid;3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]propanoic acid;(4,6-dichloro-1,3,5-triazin-2-yl)urea?

The InChIKey is OBHWCZKHIJXMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6Cl2N4O4.C6H6Cl2N4O2.C4H3Cl2N5O/c1-7(2(14)15,3(16)17)13-6-11-4(8)10-5(9)12-6;7-4-10-5(8)12-6(11-4)9-2-1-3(13)14;5-1-8-2(6)10-4(9-1)11-3(7)12/h1H3,(H,14,15)(H,16,17)(H,10,11,12,13);1-2H2,(H,13,14)(H,9,10,11,12);(H3,7,8,9,10,11,12).

What are the key properties of 2-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-methylpropanedioic acid;3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]propanoic acid;(4,6-dichloro-1,3,5-triazin-2-yl)urea?

2-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-methylpropanedioic acid;3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]propanoic acid;(4,6-dichloro-1,3,5-triazin-2-yl)urea has a molecular weight of 726.11 g/mol, XLogP of 2.25, 9 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-methylpropanedioic acid;3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]propanoic acid;(4,6-dichloro-1,3,5-triazin-2-yl)urea is sourced from PubChem (CID 159944503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).