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

C12H19N5O3S — CID 970553

IUPACmethyl (2S)-2-[[4-(methylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]sulfanyl]propanoate
SMILESCNc1nc(S[C@@H](C)C(=O)OC)nc(N2CCOCC2)n1
InChIInChI=1S/C12H19N5O3S/c1-8(9(18)19-3)21-12-15-10(13-2)14-11(16-12)17-4-6-20-7-5-17/h8H,4-7H2,1-3H3,(H,13,14,15,16)/t8-/m0/s1
InChIKeyXQVYBEIHPRKJAL-QMMMGPOBSA-N
MW313.38 g/mol
LogP0.40
Rot. Bonds5

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

methyl (2S)-2-[[4-(methylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]sulfanyl]propanoate (PubChem CID 970553) has the molecular formula C12H19N5O3S and a molecular weight of 313.38 g/mol. Its IUPAC name is methyl (2S)-2-[[4-(methylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[4-(methylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]sulfanyl]propanoate
PubChem CID970553
Molecular FormulaC12H19N5O3S
Molecular Weight313.38 g/mol
Exact Mass313.12
IUPAC Namemethyl (2S)-2-[[4-(methylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]sulfanyl]propanoate
SMILESCNc1nc(S[C@@H](C)C(=O)OC)nc(N2CCOCC2)n1
InChIInChI=1S/C12H19N5O3S/c1-8(9(18)19-3)21-12-15-10(13-2)14-11(16-12)17-4-6-20-7-5-17/h8H,4-7H2,1-3H3,(H,13,14,15,16)/t8-/m0/s1
InChIKeyXQVYBEIHPRKJAL-QMMMGPOBSA-N
XLogP0.40
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

Methyl 2-{[4-(dimethylamino)-6-(ethylamino)-1,3,5-triazin-2-YL]sulfanyl}propanoate
CID 3155050
(4-Methylamino-6-morpholin-4-yl-[1,3,5]triazin-2-ylsulfanyl)-acetic acid methyl ester
CID 654176
Ethyl {[4-(cyanoamino)-6-(diethylamino)-1,3,5-triazin-2-yl]sulfanyl}acetate
CID 657945
Methyl {[4-(isopropylamino)-6-(4-morpholinyl)-1,3,5-triazin-2-yl]thio}acetate
CID 935078
ethyl N-({[4-(dimethylamino)-6-(4-morpholinyl)-1,3,5-triazin-2-yl]thio}acetyl)glycinate
CID 2242390
(4-Ethylamino-6-morpholin-4-yl-[1,3,5]triazin-2-ylsulfanyl)-acetic acid methyl ester
CID 650609
2-{[4-(Isopropylamino)-6-(4-morpholinyl)-1,3,5-triazin-2-yl]thio}acetamide
CID 898986
2-(4-Ethylamino-6-morpholin-4-yl-[1,3,5]triazin-2-ylsulfanyl)-propionic acid methyl ester
CID 644949
2-[(4-Methoxy-6-morpholino-1,3,5-triazin-2-YL)sulfanyl]acetic acid
CID 1260688
Methyl {[4-(isobutylamino)-6-(4-morpholinyl)-1,3,5-triazin-2-yl]thio}acetate
CID 1251508
(2S)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-1-morpholin-4-ylpropan-1-one
CID 40789334
CXCL12 ligand 1
CID 163198559

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-(methylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]sulfanyl]propanoate?
The IUPAC name of methyl (2S)-2-[[4-(methylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]sulfanyl]propanoate (CID 970553) is methyl (2S)-2-[[4-(methylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]sulfanyl]propanoate.
What is the SMILES notation for methyl (2S)-2-[[4-(methylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]sulfanyl]propanoate?
The canonical SMILES for methyl (2S)-2-[[4-(methylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]sulfanyl]propanoate is CNc1nc(S[C@@H](C)C(=O)OC)nc(N2CCOCC2)n1.
What is the InChIKey of methyl (2S)-2-[[4-(methylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]sulfanyl]propanoate?
The InChIKey is XQVYBEIHPRKJAL-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H19N5O3S/c1-8(9(18)19-3)21-12-15-10(13-2)14-11(16-12)17-4-6-20-7-5-17/h8H,4-7H2,1-3H3,(H,13,14,15,16)/t8-/m0/s1.
What are the key properties of methyl (2S)-2-[[4-(methylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]sulfanyl]propanoate?
methyl (2S)-2-[[4-(methylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]sulfanyl]propanoate has a molecular weight of 313.38 g/mol, XLogP of 0.40, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[4-(methylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]sulfanyl]propanoate is sourced from PubChem (CID 970553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).