2-bromo-N-[[3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]methyl]acetamide

C14H19BrN6O — CID 15068541

IUPAC2-bromo-N-[[3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]methyl]acetamide
SMILESCC1(C)N=C(N)N=C(N)N1c1cccc(CNC(=O)CBr)c1
InChIInChI=1S/C14H19BrN6O/c1-14(2)20-12(16)19-13(17)21(14)10-5-3-4-9(6-10)8-18-11(22)7-15/h3-6H,7-8H2,1-2H3,(H,18,22)(H4,16,17,19,20)
InChIKeyIUJFHSUDVOZPJP-UHFFFAOYSA-N
MW367.25 g/mol
LogP0.88
Rot. Bonds4

About 2-bromo-N-[[3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]methyl]acetamide

2-bromo-N-[[3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]methyl]acetamide (PubChem CID 15068541) has the molecular formula C14H19BrN6O and a molecular weight of 367.25 g/mol. Its IUPAC name is 2-bromo-N-[[3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-bromo-N-[[3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]methyl]acetamide
PubChem CID15068541
Molecular FormulaC14H19BrN6O
Molecular Weight367.25 g/mol
Exact Mass366.08
IUPAC Name2-bromo-N-[[3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]methyl]acetamide
SMILESCC1(C)N=C(N)N=C(N)N1c1cccc(CNC(=O)CBr)c1
InChIInChI=1S/C14H19BrN6O/c1-14(2)20-12(16)19-13(17)21(14)10-5-3-4-9(6-10)8-18-11(22)7-15/h3-6H,7-8H2,1-2H3,(H,18,22)(H4,16,17,19,20)
InChIKeyIUJFHSUDVOZPJP-UHFFFAOYSA-N
XLogP0.88
TPSA109.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.25
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[[3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]methyl]acetamide?
The IUPAC name of 2-bromo-N-[[3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]methyl]acetamide (CID 15068541) is 2-bromo-N-[[3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-bromo-N-[[3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]methyl]acetamide?
The canonical SMILES for 2-bromo-N-[[3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]methyl]acetamide is CC1(C)N=C(N)N=C(N)N1c1cccc(CNC(=O)CBr)c1.
What is the InChIKey of 2-bromo-N-[[3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]methyl]acetamide?
The InChIKey is IUJFHSUDVOZPJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN6O/c1-14(2)20-12(16)19-13(17)21(14)10-5-3-4-9(6-10)8-18-11(22)7-15/h3-6H,7-8H2,1-2H3,(H,18,22)(H4,16,17,19,20).
What are the key properties of 2-bromo-N-[[3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]methyl]acetamide?
2-bromo-N-[[3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]methyl]acetamide has a molecular weight of 367.25 g/mol, XLogP of 0.88, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[[3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]methyl]acetamide is sourced from PubChem (CID 15068541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).