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

C13H21N5O3S — CID 644949

IUPACmethyl 2-[[4-(ethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]sulfanyl]propanoate
SMILESCCNc1nc(SC(C)C(=O)OC)nc(N2CCOCC2)n1
InChIInChI=1S/C13H21N5O3S/c1-4-14-11-15-12(18-5-7-21-8-6-18)17-13(16-11)22-9(2)10(19)20-3/h9H,4-8H2,1-3H3,(H,14,15,16,17)
InChIKeyUEVOXHNRUJWZRH-UHFFFAOYSA-N
MW327.41 g/mol
LogP0.79
Rot. Bonds6

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

methyl 2-[[4-(ethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]sulfanyl]propanoate (PubChem CID 644949) has the molecular formula C13H21N5O3S and a molecular weight of 327.41 g/mol. Its IUPAC name is methyl 2-[[4-(ethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[[4-(ethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]sulfanyl]propanoate
PubChem CID644949
Molecular FormulaC13H21N5O3S
Molecular Weight327.41 g/mol
Exact Mass327.14
IUPAC Namemethyl 2-[[4-(ethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]sulfanyl]propanoate
SMILESCCNc1nc(SC(C)C(=O)OC)nc(N2CCOCC2)n1
InChIInChI=1S/C13H21N5O3S/c1-4-14-11-15-12(18-5-7-21-8-6-18)17-13(16-11)22-9(2)10(19)20-3/h9H,4-8H2,1-3H3,(H,14,15,16,17)
InChIKeyUEVOXHNRUJWZRH-UHFFFAOYSA-N
XLogP0.79
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(ethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]sulfanyl]propanoate?
The IUPAC name of methyl 2-[[4-(ethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]sulfanyl]propanoate (CID 644949) is methyl 2-[[4-(ethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]sulfanyl]propanoate.
What is the SMILES notation for methyl 2-[[4-(ethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]sulfanyl]propanoate?
The canonical SMILES for methyl 2-[[4-(ethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]sulfanyl]propanoate is CCNc1nc(SC(C)C(=O)OC)nc(N2CCOCC2)n1.
What is the InChIKey of methyl 2-[[4-(ethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]sulfanyl]propanoate?
The InChIKey is UEVOXHNRUJWZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O3S/c1-4-14-11-15-12(18-5-7-21-8-6-18)17-13(16-11)22-9(2)10(19)20-3/h9H,4-8H2,1-3H3,(H,14,15,16,17).
What are the key properties of methyl 2-[[4-(ethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]sulfanyl]propanoate?
methyl 2-[[4-(ethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]sulfanyl]propanoate has a molecular weight of 327.41 g/mol, XLogP of 0.79, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(ethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]sulfanyl]propanoate is sourced from PubChem (CID 644949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).