[(4,6-diamino-1,3,5-triazin-2-yl)amino]methyl 2,2-dimethylpropanoate

C9H16N6O2 — CID 151898581

IUPAC[(4,6-diamino-1,3,5-triazin-2-yl)amino]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCNc1nc(N)nc(N)n1
InChIInChI=1S/C9H16N6O2/c1-9(2,3)5(16)17-4-12-8-14-6(10)13-7(11)15-8/h4H2,1-3H3,(H5,10,11,12,13,14,15)
InChIKeySSGQVOIYNOHPAB-UHFFFAOYSA-N
MW240.27 g/mol
LogP-0.01
Rot. Bonds3

About [(4,6-diamino-1,3,5-triazin-2-yl)amino]methyl 2,2-dimethylpropanoate

[(4,6-diamino-1,3,5-triazin-2-yl)amino]methyl 2,2-dimethylpropanoate (PubChem CID 151898581) has the molecular formula C9H16N6O2 and a molecular weight of 240.27 g/mol. Its IUPAC name is [(4,6-diamino-1,3,5-triazin-2-yl)amino]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(4,6-diamino-1,3,5-triazin-2-yl)amino]methyl 2,2-dimethylpropanoate
PubChem CID151898581
Molecular FormulaC9H16N6O2
Molecular Weight240.27 g/mol
Exact Mass240.13
IUPAC Name[(4,6-diamino-1,3,5-triazin-2-yl)amino]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCNc1nc(N)nc(N)n1
InChIInChI=1S/C9H16N6O2/c1-9(2,3)5(16)17-4-12-8-14-6(10)13-7(11)15-8/h4H2,1-3H3,(H5,10,11,12,13,14,15)
InChIKeySSGQVOIYNOHPAB-UHFFFAOYSA-N
XLogP-0.01
TPSA129.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 5-0.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4,6-diamino-1,3,5-triazin-2-yl)amino]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(4,6-diamino-1,3,5-triazin-2-yl)amino]methyl 2,2-dimethylpropanoate (CID 151898581) is [(4,6-diamino-1,3,5-triazin-2-yl)amino]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(4,6-diamino-1,3,5-triazin-2-yl)amino]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(4,6-diamino-1,3,5-triazin-2-yl)amino]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCNc1nc(N)nc(N)n1.
What is the InChIKey of [(4,6-diamino-1,3,5-triazin-2-yl)amino]methyl 2,2-dimethylpropanoate?
The InChIKey is SSGQVOIYNOHPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N6O2/c1-9(2,3)5(16)17-4-12-8-14-6(10)13-7(11)15-8/h4H2,1-3H3,(H5,10,11,12,13,14,15).
What are the key properties of [(4,6-diamino-1,3,5-triazin-2-yl)amino]methyl 2,2-dimethylpropanoate?
[(4,6-diamino-1,3,5-triazin-2-yl)amino]methyl 2,2-dimethylpropanoate has a molecular weight of 240.27 g/mol, XLogP of -0.01, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4,6-diamino-1,3,5-triazin-2-yl)amino]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 151898581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).