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

C12H19N5O3S — CID 1090711

IUPACmethyl 2-[[4-(dimethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nc(N(C)C)nc(N2CCOCC2)n1
InChIInChI=1S/C12H19N5O3S/c1-16(2)10-13-11(17-4-6-20-7-5-17)15-12(14-10)21-8-9(18)19-3/h4-8H2,1-3H3
InChIKeyHDVKDWISGDJTPX-UHFFFAOYSA-N
MW313.38 g/mol
LogP0.04
Rot. Bonds5

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

methyl 2-[[4-(dimethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]sulfanyl]acetate (PubChem CID 1090711) has the molecular formula C12H19N5O3S and a molecular weight of 313.38 g/mol. Its IUPAC name is methyl 2-[[4-(dimethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-(dimethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]sulfanyl]acetate
PubChem CID1090711
Molecular FormulaC12H19N5O3S
Molecular Weight313.38 g/mol
Exact Mass313.12
IUPAC Namemethyl 2-[[4-(dimethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nc(N(C)C)nc(N2CCOCC2)n1
InChIInChI=1S/C12H19N5O3S/c1-16(2)10-13-11(17-4-6-20-7-5-17)15-12(14-10)21-8-9(18)19-3/h4-8H2,1-3H3
InChIKeyHDVKDWISGDJTPX-UHFFFAOYSA-N
XLogP0.04
TPSA80.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 50.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(dimethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[4-(dimethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]sulfanyl]acetate (CID 1090711) is methyl 2-[[4-(dimethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[4-(dimethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[4-(dimethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]sulfanyl]acetate is COC(=O)CSc1nc(N(C)C)nc(N2CCOCC2)n1.
What is the InChIKey of methyl 2-[[4-(dimethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]sulfanyl]acetate?
The InChIKey is HDVKDWISGDJTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O3S/c1-16(2)10-13-11(17-4-6-20-7-5-17)15-12(14-10)21-8-9(18)19-3/h4-8H2,1-3H3.
What are the key properties of methyl 2-[[4-(dimethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]sulfanyl]acetate?
methyl 2-[[4-(dimethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]sulfanyl]acetate has a molecular weight of 313.38 g/mol, XLogP of 0.04, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(dimethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]sulfanyl]acetate is sourced from PubChem (CID 1090711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).