methyl 2-[cyano-[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]acetate

C12H19N7O2 — CID 753811

IUPACmethyl 2-[cyano-[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]acetate
SMILESCCNc1nc(NC(C)C)nc(N(C#N)CC(=O)OC)n1
InChIInChI=1S/C12H19N7O2/c1-5-14-10-16-11(15-8(2)3)18-12(17-10)19(7-13)6-9(20)21-4/h8H,5-6H2,1-4H3,(H2,14,15,16,17,18)
InChIKeyGTSYVVADYACKST-UHFFFAOYSA-N
MW293.33 g/mol
LogP0.58
Rot. Bonds7

About methyl 2-[cyano-[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]acetate

methyl 2-[cyano-[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]acetate (PubChem CID 753811) has the molecular formula C12H19N7O2 and a molecular weight of 293.33 g/mol. Its IUPAC name is methyl 2-[cyano-[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[cyano-[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]acetate
PubChem CID753811
Molecular FormulaC12H19N7O2
Molecular Weight293.33 g/mol
Exact Mass293.16
IUPAC Namemethyl 2-[cyano-[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]acetate
SMILESCCNc1nc(NC(C)C)nc(N(C#N)CC(=O)OC)n1
InChIInChI=1S/C12H19N7O2/c1-5-14-10-16-11(15-8(2)3)18-12(17-10)19(7-13)6-9(20)21-4/h8H,5-6H2,1-4H3,(H2,14,15,16,17,18)
InChIKeyGTSYVVADYACKST-UHFFFAOYSA-N
XLogP0.58
TPSA116.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 50.58
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-[cyano-[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]acetate?
The IUPAC name of methyl 2-[cyano-[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]acetate (CID 753811) is methyl 2-[cyano-[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]acetate.
What is the SMILES notation for methyl 2-[cyano-[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]acetate?
The canonical SMILES for methyl 2-[cyano-[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]acetate is CCNc1nc(NC(C)C)nc(N(C#N)CC(=O)OC)n1.
What is the InChIKey of methyl 2-[cyano-[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]acetate?
The InChIKey is GTSYVVADYACKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N7O2/c1-5-14-10-16-11(15-8(2)3)18-12(17-10)19(7-13)6-9(20)21-4/h8H,5-6H2,1-4H3,(H2,14,15,16,17,18).
What are the key properties of methyl 2-[cyano-[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]acetate?
methyl 2-[cyano-[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]acetate has a molecular weight of 293.33 g/mol, XLogP of 0.58, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[cyano-[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]acetate is sourced from PubChem (CID 753811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).