methyl 2-[[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-cyanoamino]acetate

C13H21N7O2 — CID 826236

IUPACmethyl 2-[[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-cyanoamino]acetate
SMILESCOC(=O)CN(C#N)c1nc(NC(C)C)nc(NC(C)C)n1
InChIInChI=1S/C13H21N7O2/c1-8(2)15-11-17-12(16-9(3)4)19-13(18-11)20(7-14)6-10(21)22-5/h8-9H,6H2,1-5H3,(H2,15,16,17,18,19)
InChIKeyQYAYANIDXCPTDU-UHFFFAOYSA-N
MW307.36 g/mol
LogP0.97
Rot. Bonds7

About methyl 2-[[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-cyanoamino]acetate

methyl 2-[[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-cyanoamino]acetate (PubChem CID 826236) has the molecular formula C13H21N7O2 and a molecular weight of 307.36 g/mol. Its IUPAC name is methyl 2-[[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-cyanoamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-cyanoamino]acetate
PubChem CID826236
Molecular FormulaC13H21N7O2
Molecular Weight307.36 g/mol
Exact Mass307.18
IUPAC Namemethyl 2-[[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-cyanoamino]acetate
SMILESCOC(=O)CN(C#N)c1nc(NC(C)C)nc(NC(C)C)n1
InChIInChI=1S/C13H21N7O2/c1-8(2)15-11-17-12(16-9(3)4)19-13(18-11)20(7-14)6-10(21)22-5/h8-9H,6H2,1-5H3,(H2,15,16,17,18,19)
InChIKeyQYAYANIDXCPTDU-UHFFFAOYSA-N
XLogP0.97
TPSA116.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.36
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-cyanoamino]acetate?
The IUPAC name of methyl 2-[[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-cyanoamino]acetate (CID 826236) is methyl 2-[[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-cyanoamino]acetate.
What is the SMILES notation for methyl 2-[[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-cyanoamino]acetate?
The canonical SMILES for methyl 2-[[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-cyanoamino]acetate is COC(=O)CN(C#N)c1nc(NC(C)C)nc(NC(C)C)n1.
What is the InChIKey of methyl 2-[[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-cyanoamino]acetate?
The InChIKey is QYAYANIDXCPTDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N7O2/c1-8(2)15-11-17-12(16-9(3)4)19-13(18-11)20(7-14)6-10(21)22-5/h8-9H,6H2,1-5H3,(H2,15,16,17,18,19).
What are the key properties of methyl 2-[[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-cyanoamino]acetate?
methyl 2-[[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-cyanoamino]acetate has a molecular weight of 307.36 g/mol, XLogP of 0.97, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]-cyanoamino]acetate is sourced from PubChem (CID 826236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).