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

C13H21N5O3S — CID 1087025

IUPACmethyl (2S)-2-[[4-(dimethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]sulfanyl]propanoate
SMILESCOC(=O)[C@H](C)Sc1nc(N(C)C)nc(N2CCOCC2)n1
InChIInChI=1S/C13H21N5O3S/c1-9(10(19)20-4)22-13-15-11(17(2)3)14-12(16-13)18-5-7-21-8-6-18/h9H,5-8H2,1-4H3/t9-/m0/s1
InChIKeyUCSOUJLNDFOHEB-VIFPVBQESA-N
MW327.41 g/mol
LogP0.43
Rot. Bonds5

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

methyl (2S)-2-[[4-(dimethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]sulfanyl]propanoate (PubChem CID 1087025) has the molecular formula C13H21N5O3S and a molecular weight of 327.41 g/mol. Its IUPAC name is methyl (2S)-2-[[4-(dimethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[4-(dimethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]sulfanyl]propanoate
PubChem CID1087025
Molecular FormulaC13H21N5O3S
Molecular Weight327.41 g/mol
Exact Mass327.14
IUPAC Namemethyl (2S)-2-[[4-(dimethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]sulfanyl]propanoate
SMILESCOC(=O)[C@H](C)Sc1nc(N(C)C)nc(N2CCOCC2)n1
InChIInChI=1S/C13H21N5O3S/c1-9(10(19)20-4)22-13-15-11(17(2)3)14-12(16-13)18-5-7-21-8-6-18/h9H,5-8H2,1-4H3/t9-/m0/s1
InChIKeyUCSOUJLNDFOHEB-VIFPVBQESA-N
XLogP0.43
TPSA80.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl (2S)-2-[[4-(dimethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]sulfanyl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-(dimethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]sulfanyl]propanoate?
The IUPAC name of methyl (2S)-2-[[4-(dimethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]sulfanyl]propanoate (CID 1087025) is methyl (2S)-2-[[4-(dimethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]sulfanyl]propanoate.
What is the SMILES notation for methyl (2S)-2-[[4-(dimethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]sulfanyl]propanoate?
The canonical SMILES for methyl (2S)-2-[[4-(dimethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]sulfanyl]propanoate is COC(=O)[C@H](C)Sc1nc(N(C)C)nc(N2CCOCC2)n1.
What is the InChIKey of methyl (2S)-2-[[4-(dimethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]sulfanyl]propanoate?
The InChIKey is UCSOUJLNDFOHEB-VIFPVBQESA-N. The full InChI is InChI=1S/C13H21N5O3S/c1-9(10(19)20-4)22-13-15-11(17(2)3)14-12(16-13)18-5-7-21-8-6-18/h9H,5-8H2,1-4H3/t9-/m0/s1.
What are the key properties of methyl (2S)-2-[[4-(dimethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]sulfanyl]propanoate?
methyl (2S)-2-[[4-(dimethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]sulfanyl]propanoate has a molecular weight of 327.41 g/mol, XLogP of 0.43, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[4-(dimethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]sulfanyl]propanoate is sourced from PubChem (CID 1087025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).