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

C12H19N5O3S — CID 650609

IUPACmethyl 2-[[4-(ethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]sulfanyl]acetate
SMILESCCNc1nc(SCC(=O)OC)nc(N2CCOCC2)n1
InChIInChI=1S/C12H19N5O3S/c1-3-13-10-14-11(17-4-6-20-7-5-17)16-12(15-10)21-8-9(18)19-2/h3-8H2,1-2H3,(H,13,14,15,16)
InChIKeyGQPCINMMODMEMW-UHFFFAOYSA-N
MW313.38 g/mol
LogP0.41
Rot. Bonds6

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

methyl 2-[[4-(ethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]sulfanyl]acetate (PubChem CID 650609) has the molecular formula C12H19N5O3S and a molecular weight of 313.38 g/mol. Its IUPAC name is methyl 2-[[4-(ethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-(ethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]sulfanyl]acetate
PubChem CID650609
Molecular FormulaC12H19N5O3S
Molecular Weight313.38 g/mol
Exact Mass313.12
IUPAC Namemethyl 2-[[4-(ethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]sulfanyl]acetate
SMILESCCNc1nc(SCC(=O)OC)nc(N2CCOCC2)n1
InChIInChI=1S/C12H19N5O3S/c1-3-13-10-14-11(17-4-6-20-7-5-17)16-12(15-10)21-8-9(18)19-2/h3-8H2,1-2H3,(H,13,14,15,16)
InChIKeyGQPCINMMODMEMW-UHFFFAOYSA-N
XLogP0.41
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 50.41
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]acetate?
The IUPAC name of methyl 2-[[4-(ethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]sulfanyl]acetate (CID 650609) is methyl 2-[[4-(ethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[4-(ethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[4-(ethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]sulfanyl]acetate is CCNc1nc(SCC(=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]acetate?
The InChIKey is GQPCINMMODMEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O3S/c1-3-13-10-14-11(17-4-6-20-7-5-17)16-12(15-10)21-8-9(18)19-2/h3-8H2,1-2H3,(H,13,14,15,16).
What are the key properties of methyl 2-[[4-(ethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]sulfanyl]acetate?
methyl 2-[[4-(ethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]sulfanyl]acetate has a molecular weight of 313.38 g/mol, XLogP of 0.41, 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]acetate is sourced from PubChem (CID 650609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).