ethyl 4-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]oxy]benzoate

C16H21N5O3 — CID 713447

IUPACethyl 4-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]oxy]benzoate
SMILESCCOC(=O)c1ccc(Oc2nc(N(C)C)nc(N(C)C)n2)cc1
InChIInChI=1S/C16H21N5O3/c1-6-23-13(22)11-7-9-12(10-8-11)24-16-18-14(20(2)3)17-15(19-16)21(4)5/h7-10H,6H2,1-5H3
InChIKeyIDGIYNDIHUBTFO-UHFFFAOYSA-N
MW331.38 g/mol
LogP1.97
Rot. Bonds6

About ethyl 4-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]oxy]benzoate

ethyl 4-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]oxy]benzoate (PubChem CID 713447) has the molecular formula C16H21N5O3 and a molecular weight of 331.38 g/mol. Its IUPAC name is ethyl 4-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]oxy]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]oxy]benzoate
PubChem CID713447
Molecular FormulaC16H21N5O3
Molecular Weight331.38 g/mol
Exact Mass331.16
IUPAC Nameethyl 4-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]oxy]benzoate
SMILESCCOC(=O)c1ccc(Oc2nc(N(C)C)nc(N(C)C)n2)cc1
InChIInChI=1S/C16H21N5O3/c1-6-23-13(22)11-7-9-12(10-8-11)24-16-18-14(20(2)3)17-15(19-16)21(4)5/h7-10H,6H2,1-5H3
InChIKeyIDGIYNDIHUBTFO-UHFFFAOYSA-N
XLogP1.97
TPSA80.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]oxy]benzoate with MolForge

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Related Compounds

4-(4-Ethylamino-6-methylsulfanyl-[1,3,5]triazin-2-yloxy)-benzoic acid methyl ester
CID 646307
2-((4,6-Bis(dimethylamino)-1,3,5-triazin-2-yl)oxy)ethyl benzoate
CID 647947
Methyl 4-[[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]oxy]benzoate
CID 742830
Ethyl 4-{[4-(dimethylamino)-6-(methylthio)-1,3,5-triazin-2-yl]oxy}benzoate
CID 895539
Methyl 4-{[4-amino-6-(ethylamino)-1,3,5-triazin-2-yl]oxy}benzoate
CID 969719
4-[[4-(Dimethylamino)-6-(4-morpholinyl)-1,3,5-triazin-2-yl]oxy]benzoic acid methyl ester
CID 1302670
Methyl 4-{[4-(diethylamino)-6-(4-morpholinyl)-1,3,5-triazin-2-yl]oxy}benzoate
CID 2243514
2-[4-[[4,6-Bis[4-[2-(trimethylazaniumyl)ethoxycarbonyl]phenoxy]-1,3,5-triazin-2-yl]oxy]benzoyl]oxyethyl-trimethylazanium
CID 91885433
Methyl 4-{[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]oxy}benzoate
CID 742833
Methyl 4-{[4-(ethylamino)-6-methoxy-1,3,5-triazin-2-yl]oxy}benzoate
CID 805286
2-Amino-2-oxoethyl 4-{[4-(dimethylamino)-6-methoxy-1,3,5-triazin-2-yl]oxy}benzoate
CID 3243755
Ethyl 4-{[4-methoxy-6-(methylamino)-1,3,5-triazin-2-yl]oxy}benzoate
CID 646098

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]oxy]benzoate?
The IUPAC name of ethyl 4-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]oxy]benzoate (CID 713447) is ethyl 4-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]oxy]benzoate.
What is the SMILES notation for ethyl 4-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]oxy]benzoate?
The canonical SMILES for ethyl 4-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]oxy]benzoate is CCOC(=O)c1ccc(Oc2nc(N(C)C)nc(N(C)C)n2)cc1.
What is the InChIKey of ethyl 4-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]oxy]benzoate?
The InChIKey is IDGIYNDIHUBTFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O3/c1-6-23-13(22)11-7-9-12(10-8-11)24-16-18-14(20(2)3)17-15(19-16)21(4)5/h7-10H,6H2,1-5H3.
What are the key properties of ethyl 4-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]oxy]benzoate?
ethyl 4-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]oxy]benzoate has a molecular weight of 331.38 g/mol, XLogP of 1.97, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]oxy]benzoate is sourced from PubChem (CID 713447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).