[2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(4,6-diamino-1,3,5-triazin-2-yl)methyl]-methylazanium

C14H19BrN7O+ — CID 9038482

About [2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(4,6-diamino-1,3,5-triazin-2-yl)methyl]-methylazanium

[2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(4,6-diamino-1,3,5-triazin-2-yl)methyl]-methylazanium (PubChem CID 9038482) has the molecular formula C14H19BrN7O+ and a molecular weight of 381.26 g/mol. Its IUPAC name is [2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(4,6-diamino-1,3,5-triazin-2-yl)methyl]-methylazanium.

Molecular Properties

• Compound Name: [2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(4,6-diamino-1,3,5-triazin-2-yl)methyl]-methylazanium
• PubChem CID: 9038482
• Molecular Formula: C14H19BrN7O+
• Molecular Weight: 381.26 g/mol
• Exact Mass: 380.08
• IUPAC Name: [2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(4,6-diamino-1,3,5-triazin-2-yl)methyl]-methylazanium
• SMILES: Cc1cc(Br)ccc1NC(=O)C[NH+](C)Cc1nc(N)nc(N)n1
• InChI: InChI=1S/C14H18BrN7O/c1-8-5-9(15)3-4-10(8)18-12(23)7-22(2)6-11-19-13(16)21-14(17)20-11/h3-5H,6-7H2,1-2H3,(H,18,23)(H4,16,17,19,20,21)/p+1
• InChIKey: PJPUGPQDWCFTPN-UHFFFAOYSA-O
• XLogP: -0.24
• TPSA: 124.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.26
LogP ≤ 5	-0.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(4,6-diamino-1,3,5-triazin-2-yl)methyl]-methylazanium?

The IUPAC name of [2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(4,6-diamino-1,3,5-triazin-2-yl)methyl]-methylazanium (CID 9038482) is [2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(4,6-diamino-1,3,5-triazin-2-yl)methyl]-methylazanium.

What is the SMILES notation for [2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(4,6-diamino-1,3,5-triazin-2-yl)methyl]-methylazanium?

The canonical SMILES for [2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(4,6-diamino-1,3,5-triazin-2-yl)methyl]-methylazanium is Cc1cc(Br)ccc1NC(=O)C[NH+](C)Cc1nc(N)nc(N)n1.

What is the InChIKey of [2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(4,6-diamino-1,3,5-triazin-2-yl)methyl]-methylazanium?

The InChIKey is PJPUGPQDWCFTPN-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H18BrN7O/c1-8-5-9(15)3-4-10(8)18-12(23)7-22(2)6-11-19-13(16)21-14(17)20-11/h3-5H,6-7H2,1-2H3,(H,18,23)(H4,16,17,19,20,21)/p+1.

What are the key properties of [2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(4,6-diamino-1,3,5-triazin-2-yl)methyl]-methylazanium?

[2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(4,6-diamino-1,3,5-triazin-2-yl)methyl]-methylazanium has a molecular weight of 381.26 g/mol, XLogP of -0.24, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(4,6-diamino-1,3,5-triazin-2-yl)methyl]-methylazanium is sourced from PubChem (CID 9038482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).