(4,6-diamino-1,3,5-triazin-2-yl) 2-methylbutanoate

C8H13N5O2 — CID 164728717

IUPAC(4,6-diamino-1,3,5-triazin-2-yl) 2-methylbutanoate
SMILESCCC(C)C(=O)Oc1nc(N)nc(N)n1
InChIInChI=1S/C8H13N5O2/c1-3-4(2)5(14)15-8-12-6(9)11-7(10)13-8/h4H,3H2,1-2H3,(H4,9,10,11,12,13)
InChIKeyFJAVJCQNMSCNMT-UHFFFAOYSA-N
MW211.22 g/mol
LogP-0.01
Rot. Bonds3

About (4,6-diamino-1,3,5-triazin-2-yl) 2-methylbutanoate

(4,6-diamino-1,3,5-triazin-2-yl) 2-methylbutanoate (PubChem CID 164728717) has the molecular formula C8H13N5O2 and a molecular weight of 211.22 g/mol. Its IUPAC name is (4,6-diamino-1,3,5-triazin-2-yl) 2-methylbutanoate.

Molecular Properties

Compound Name(4,6-diamino-1,3,5-triazin-2-yl) 2-methylbutanoate
PubChem CID164728717
Molecular FormulaC8H13N5O2
Molecular Weight211.22 g/mol
Exact Mass211.11
IUPAC Name(4,6-diamino-1,3,5-triazin-2-yl) 2-methylbutanoate
SMILESCCC(C)C(=O)Oc1nc(N)nc(N)n1
InChIInChI=1S/C8H13N5O2/c1-3-4(2)5(14)15-8-12-6(9)11-7(10)13-8/h4H,3H2,1-2H3,(H4,9,10,11,12,13)
InChIKeyFJAVJCQNMSCNMT-UHFFFAOYSA-N
XLogP-0.01
TPSA117.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4,6-diamino-1,3,5-triazin-2-yl) 2-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4,6-diamino-1,3,5-triazin-2-yl) 2-methylbutanoate?
The IUPAC name of (4,6-diamino-1,3,5-triazin-2-yl) 2-methylbutanoate (CID 164728717) is (4,6-diamino-1,3,5-triazin-2-yl) 2-methylbutanoate.
What is the SMILES notation for (4,6-diamino-1,3,5-triazin-2-yl) 2-methylbutanoate?
The canonical SMILES for (4,6-diamino-1,3,5-triazin-2-yl) 2-methylbutanoate is CCC(C)C(=O)Oc1nc(N)nc(N)n1.
What is the InChIKey of (4,6-diamino-1,3,5-triazin-2-yl) 2-methylbutanoate?
The InChIKey is FJAVJCQNMSCNMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N5O2/c1-3-4(2)5(14)15-8-12-6(9)11-7(10)13-8/h4H,3H2,1-2H3,(H4,9,10,11,12,13).
What are the key properties of (4,6-diamino-1,3,5-triazin-2-yl) 2-methylbutanoate?
(4,6-diamino-1,3,5-triazin-2-yl) 2-methylbutanoate has a molecular weight of 211.22 g/mol, XLogP of -0.01, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-diamino-1,3,5-triazin-2-yl) 2-methylbutanoate is sourced from PubChem (CID 164728717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).