(1-methoxy-1-oxopropan-2-yl) 4-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]oxy]benzoate

C18H23N5O5 — CID 3131761

IUPAC(1-methoxy-1-oxopropan-2-yl) 4-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]oxy]benzoate
SMILESCCNc1nc(NCC)nc(Oc2ccc(C(=O)OC(C)C(=O)OC)cc2)n1
InChIInChI=1S/C18H23N5O5/c1-5-19-16-21-17(20-6-2)23-18(22-16)28-13-9-7-12(8-10-13)15(25)27-11(3)14(24)26-4/h7-11H,5-6H2,1-4H3,(H2,19,20,21,22,23)
InChIKeyKHVQTCBZBALFPX-UHFFFAOYSA-N
MW389.41 g/mol
LogP2.25
Rot. Bonds9

About (1-methoxy-1-oxopropan-2-yl) 4-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]oxy]benzoate

(1-methoxy-1-oxopropan-2-yl) 4-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]oxy]benzoate (PubChem CID 3131761) has the molecular formula C18H23N5O5 and a molecular weight of 389.41 g/mol. Its IUPAC name is (1-methoxy-1-oxopropan-2-yl) 4-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]oxy]benzoate.

Molecular Properties

Compound Name(1-methoxy-1-oxopropan-2-yl) 4-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]oxy]benzoate
PubChem CID3131761
Molecular FormulaC18H23N5O5
Molecular Weight389.41 g/mol
Exact Mass389.17
IUPAC Name(1-methoxy-1-oxopropan-2-yl) 4-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]oxy]benzoate
SMILESCCNc1nc(NCC)nc(Oc2ccc(C(=O)OC(C)C(=O)OC)cc2)n1
InChIInChI=1S/C18H23N5O5/c1-5-19-16-21-17(20-6-2)23-18(22-16)28-13-9-7-12(8-10-13)15(25)27-11(3)14(24)26-4/h7-11H,5-6H2,1-4H3,(H2,19,20,21,22,23)
InChIKeyKHVQTCBZBALFPX-UHFFFAOYSA-N
XLogP2.25
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Related Compounds

4-[[4-(ethylamino)-6-methoxy-1,3,5-triazin-2-yl]oxy]benzamide
CID 80874835
ethyl 4-[[4-(ethylamino)-6-methylsulfanyl-1,3,5-triazin-2-yl]oxy]benzoate
CID 797071
ethyl 2-[[4-(ethylamino)-6-phenoxy-1,3,5-triazin-2-yl]oxy]propanoate
CID 657589
methyl 4-[[4,6-bis(4-methoxycarbonylphenoxy)-1,3,5-triazin-2-yl]oxy]benzoate
CID 3094623
N-ethyl-4-methoxy-6-(4-propan-2-ylphenoxy)-1,3,5-triazin-2-amine
CID 80865175
[(2R)-1-methoxy-1-oxopropan-2-yl] 4-phenylmethoxybenzoate
CID 14985162
4-chloro-N-ethyl-6-(4-methoxyphenoxy)-1,3,5-triazin-2-amine
CID 80870348
methyl 4-[[4-(butan-2-ylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]oxy]benzoate
CID 4256590
methyl 4-[[4-(benzylamino)-6-methoxy-1,3,5-triazin-2-yl]oxy]benzoate
CID 6958950
methyl 4-[[4-(dimethylamino)-6-(methoxymethylamino)-1,3,5-triazin-2-yl]oxy]benzoate
CID 29128239
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 9417711
ethyl 4-[[4-(tert-butylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]oxy]benzoate
CID 3236720

Frequently Asked Questions

What is the IUPAC name of (1-methoxy-1-oxopropan-2-yl) 4-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]oxy]benzoate?
The IUPAC name of (1-methoxy-1-oxopropan-2-yl) 4-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]oxy]benzoate (CID 3131761) is (1-methoxy-1-oxopropan-2-yl) 4-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]oxy]benzoate.
What is the SMILES notation for (1-methoxy-1-oxopropan-2-yl) 4-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]oxy]benzoate?
The canonical SMILES for (1-methoxy-1-oxopropan-2-yl) 4-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]oxy]benzoate is CCNc1nc(NCC)nc(Oc2ccc(C(=O)OC(C)C(=O)OC)cc2)n1.
What is the InChIKey of (1-methoxy-1-oxopropan-2-yl) 4-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]oxy]benzoate?
The InChIKey is KHVQTCBZBALFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O5/c1-5-19-16-21-17(20-6-2)23-18(22-16)28-13-9-7-12(8-10-13)15(25)27-11(3)14(24)26-4/h7-11H,5-6H2,1-4H3,(H2,19,20,21,22,23).
What are the key properties of (1-methoxy-1-oxopropan-2-yl) 4-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]oxy]benzoate?
(1-methoxy-1-oxopropan-2-yl) 4-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]oxy]benzoate has a molecular weight of 389.41 g/mol, XLogP of 2.25, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methoxy-1-oxopropan-2-yl) 4-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]oxy]benzoate is sourced from PubChem (CID 3131761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).