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

C12H20N4O3S — CID 80885613

IUPACmethyl 3-[[4-(ethylamino)-6-propoxy-1,3,5-triazin-2-yl]sulfanyl]propanoate
SMILESCCCOc1nc(NCC)nc(SCCC(=O)OC)n1
InChIInChI=1S/C12H20N4O3S/c1-4-7-19-11-14-10(13-5-2)15-12(16-11)20-8-6-9(17)18-3/h4-8H2,1-3H3,(H,13,14,15,16)
InChIKeyATBQXQRDYQEWSD-UHFFFAOYSA-N
MW300.38 g/mol
LogP1.75
Rot. Bonds9

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

methyl 3-[[4-(ethylamino)-6-propoxy-1,3,5-triazin-2-yl]sulfanyl]propanoate (PubChem CID 80885613) has the molecular formula C12H20N4O3S and a molecular weight of 300.38 g/mol. Its IUPAC name is methyl 3-[[4-(ethylamino)-6-propoxy-1,3,5-triazin-2-yl]sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[[4-(ethylamino)-6-propoxy-1,3,5-triazin-2-yl]sulfanyl]propanoate
PubChem CID80885613
Molecular FormulaC12H20N4O3S
Molecular Weight300.38 g/mol
Exact Mass300.13
IUPAC Namemethyl 3-[[4-(ethylamino)-6-propoxy-1,3,5-triazin-2-yl]sulfanyl]propanoate
SMILESCCCOc1nc(NCC)nc(SCCC(=O)OC)n1
InChIInChI=1S/C12H20N4O3S/c1-4-7-19-11-14-10(13-5-2)15-12(16-11)20-8-6-9(17)18-3/h4-8H2,1-3H3,(H,13,14,15,16)
InChIKeyATBQXQRDYQEWSD-UHFFFAOYSA-N
XLogP1.75
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

methyl 2-[[4-(methylamino)-6-propoxy-1,3,5-triazin-2-yl]sulfanyl]acetate
CID 80886259
methyl 3-[[4-propoxy-6-(propylamino)-1,3,5-triazin-2-yl]amino]propanoate
CID 80775157
N-ethyl-4-propoxy-6-pyrimidin-2-ylsulfanyl-1,3,5-triazin-2-amine
CID 80887898
methyl 3-(4,6-diaminopyrimidin-2-yl)sulfanylpropanoate
CID 40669544
methyl 3-[[4-(methylamino)-6-propan-2-yloxy-1,3,5-triazin-2-yl]sulfanyl]propanoate
CID 80885885
methyl 2-[[4-(ethylamino)-6-propan-2-yloxy-1,3,5-triazin-2-yl]sulfanyl]acetate
CID 80886619
N-ethyl-4-(2-methylbutan-2-yloxy)-6-propoxy-1,3,5-triazin-2-amine
CID 80861141
4-(2,2-difluoroethoxy)-N-ethyl-6-propoxy-1,3,5-triazin-2-amine
CID 82010193
2-[[4-(ethylamino)-6-propoxy-1,3,5-triazin-2-yl]amino]-N-propan-2-ylacetamide
CID 80775822
4-(3,3-dimethylbutoxy)-N-ethyl-6-propoxy-1,3,5-triazin-2-amine
CID 80877652
1-[[4-(ethylamino)-6-propoxy-1,3,5-triazin-2-yl]amino]-3-methoxypropan-2-ol
CID 80835670
4-[2-(diethylamino)ethylsulfanyl]-N-methyl-6-propoxy-1,3,5-triazin-2-amine
CID 80890906

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(ethylamino)-6-propoxy-1,3,5-triazin-2-yl]sulfanyl]propanoate?
The IUPAC name of methyl 3-[[4-(ethylamino)-6-propoxy-1,3,5-triazin-2-yl]sulfanyl]propanoate (CID 80885613) is methyl 3-[[4-(ethylamino)-6-propoxy-1,3,5-triazin-2-yl]sulfanyl]propanoate.
What is the SMILES notation for methyl 3-[[4-(ethylamino)-6-propoxy-1,3,5-triazin-2-yl]sulfanyl]propanoate?
The canonical SMILES for methyl 3-[[4-(ethylamino)-6-propoxy-1,3,5-triazin-2-yl]sulfanyl]propanoate is CCCOc1nc(NCC)nc(SCCC(=O)OC)n1.
What is the InChIKey of methyl 3-[[4-(ethylamino)-6-propoxy-1,3,5-triazin-2-yl]sulfanyl]propanoate?
The InChIKey is ATBQXQRDYQEWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3S/c1-4-7-19-11-14-10(13-5-2)15-12(16-11)20-8-6-9(17)18-3/h4-8H2,1-3H3,(H,13,14,15,16).
What are the key properties of methyl 3-[[4-(ethylamino)-6-propoxy-1,3,5-triazin-2-yl]sulfanyl]propanoate?
methyl 3-[[4-(ethylamino)-6-propoxy-1,3,5-triazin-2-yl]sulfanyl]propanoate has a molecular weight of 300.38 g/mol, XLogP of 1.75, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(ethylamino)-6-propoxy-1,3,5-triazin-2-yl]sulfanyl]propanoate is sourced from PubChem (CID 80885613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).