methyl 2-[[4-(dimethylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]propanoate

C11H19N5O2S — CID 3155050

IUPACmethyl 2-[[4-(dimethylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]propanoate
SMILESCCNc1nc(SC(C)C(=O)OC)nc(N(C)C)n1
InChIInChI=1S/C11H19N5O2S/c1-6-12-9-13-10(16(3)4)15-11(14-9)19-7(2)8(17)18-5/h7H,6H2,1-5H3,(H,12,13,14,15)
InChIKeyGLGANPNZVUWNQP-UHFFFAOYSA-N
MW285.37 g/mol
LogP1.02
Rot. Bonds6

About methyl 2-[[4-(dimethylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]propanoate

methyl 2-[[4-(dimethylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]propanoate (PubChem CID 3155050) has the molecular formula C11H19N5O2S and a molecular weight of 285.37 g/mol. Its IUPAC name is methyl 2-[[4-(dimethylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[[4-(dimethylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]propanoate
PubChem CID3155050
Molecular FormulaC11H19N5O2S
Molecular Weight285.37 g/mol
Exact Mass285.13
IUPAC Namemethyl 2-[[4-(dimethylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]propanoate
SMILESCCNc1nc(SC(C)C(=O)OC)nc(N(C)C)n1
InChIInChI=1S/C11H19N5O2S/c1-6-12-9-13-10(16(3)4)15-11(14-9)19-7(2)8(17)18-5/h7H,6H2,1-5H3,(H,12,13,14,15)
InChIKeyGLGANPNZVUWNQP-UHFFFAOYSA-N
XLogP1.02
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(dimethylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]propanoate?
The IUPAC name of methyl 2-[[4-(dimethylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]propanoate (CID 3155050) is methyl 2-[[4-(dimethylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]propanoate.
What is the SMILES notation for methyl 2-[[4-(dimethylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]propanoate?
The canonical SMILES for methyl 2-[[4-(dimethylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]propanoate is CCNc1nc(SC(C)C(=O)OC)nc(N(C)C)n1.
What is the InChIKey of methyl 2-[[4-(dimethylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]propanoate?
The InChIKey is GLGANPNZVUWNQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5O2S/c1-6-12-9-13-10(16(3)4)15-11(14-9)19-7(2)8(17)18-5/h7H,6H2,1-5H3,(H,12,13,14,15).
What are the key properties of methyl 2-[[4-(dimethylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]propanoate?
methyl 2-[[4-(dimethylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]propanoate has a molecular weight of 285.37 g/mol, XLogP of 1.02, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(dimethylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]propanoate is sourced from PubChem (CID 3155050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).