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

C13H21N5O3S — CID 935078

IUPACmethyl 2-[[4-morpholin-4-yl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nc(NC(C)C)nc(N2CCOCC2)n1
InChIInChI=1S/C13H21N5O3S/c1-9(2)14-11-15-12(18-4-6-21-7-5-18)17-13(16-11)22-8-10(19)20-3/h9H,4-8H2,1-3H3,(H,14,15,16,17)
InChIKeyWQDCUCJVQMJDIQ-UHFFFAOYSA-N
MW327.41 g/mol
LogP0.79
Rot. Bonds6

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

methyl 2-[[4-morpholin-4-yl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]acetate (PubChem CID 935078) has the molecular formula C13H21N5O3S and a molecular weight of 327.41 g/mol. Its IUPAC name is methyl 2-[[4-morpholin-4-yl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-morpholin-4-yl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]acetate
PubChem CID935078
Molecular FormulaC13H21N5O3S
Molecular Weight327.41 g/mol
Exact Mass327.14
IUPAC Namemethyl 2-[[4-morpholin-4-yl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nc(NC(C)C)nc(N2CCOCC2)n1
InChIInChI=1S/C13H21N5O3S/c1-9(2)14-11-15-12(18-4-6-21-7-5-18)17-13(16-11)22-8-10(19)20-3/h9H,4-8H2,1-3H3,(H,14,15,16,17)
InChIKeyWQDCUCJVQMJDIQ-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

Analyze methyl 2-[[4-morpholin-4-yl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-morpholin-4-yl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[4-morpholin-4-yl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]acetate (CID 935078) is methyl 2-[[4-morpholin-4-yl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[4-morpholin-4-yl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[4-morpholin-4-yl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]acetate is COC(=O)CSc1nc(NC(C)C)nc(N2CCOCC2)n1.
What is the InChIKey of methyl 2-[[4-morpholin-4-yl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]acetate?
The InChIKey is WQDCUCJVQMJDIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O3S/c1-9(2)14-11-15-12(18-4-6-21-7-5-18)17-13(16-11)22-8-10(19)20-3/h9H,4-8H2,1-3H3,(H,14,15,16,17).
What are the key properties of methyl 2-[[4-morpholin-4-yl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]acetate?
methyl 2-[[4-morpholin-4-yl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]acetate 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-morpholin-4-yl-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]acetate is sourced from PubChem (CID 935078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).