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

C17H21N5O5 — CID 1001944

IUPAC(2-methoxy-2-oxoethyl) 4-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]oxy]benzoate
SMILESCOC(=O)COC(=O)c1ccc(Oc2nc(N(C)C)nc(N(C)C)n2)cc1
InChIInChI=1S/C17H21N5O5/c1-21(2)15-18-16(22(3)4)20-17(19-15)27-12-8-6-11(7-9-12)14(24)26-10-13(23)25-5/h6-9H,10H2,1-5H3
InChIKeyNXELFLTUVOXYJF-UHFFFAOYSA-N
MW375.39 g/mol
LogP1.13
Rot. Bonds7

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

(2-methoxy-2-oxoethyl) 4-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]oxy]benzoate (PubChem CID 1001944) has the molecular formula C17H21N5O5 and a molecular weight of 375.39 g/mol. Its IUPAC name is (2-methoxy-2-oxoethyl) 4-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]oxy]benzoate.

Molecular Properties

Compound Name(2-methoxy-2-oxoethyl) 4-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]oxy]benzoate
PubChem CID1001944
Molecular FormulaC17H21N5O5
Molecular Weight375.39 g/mol
Exact Mass375.15
IUPAC Name(2-methoxy-2-oxoethyl) 4-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]oxy]benzoate
SMILESCOC(=O)COC(=O)c1ccc(Oc2nc(N(C)C)nc(N(C)C)n2)cc1
InChIInChI=1S/C17H21N5O5/c1-21(2)15-18-16(22(3)4)20-17(19-15)27-12-8-6-11(7-9-12)14(24)26-10-13(23)25-5/h6-9H,10H2,1-5H3
InChIKeyNXELFLTUVOXYJF-UHFFFAOYSA-N
XLogP1.13
TPSA106.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

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Related Compounds

methyl 4-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]oxy]benzoate
CID 742835
4-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]oxy]benzohydrazide
CID 23820823
ethyl 4-[[4-(tert-butylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]oxy]benzoate
CID 3236720
methyl 4-[[4-(dimethylamino)-6-(methoxymethylamino)-1,3,5-triazin-2-yl]oxy]benzoate
CID 29128239
methyl 4-[[4,6-bis(4-methoxycarbonylphenoxy)-1,3,5-triazin-2-yl]oxy]benzoate
CID 3094623
methyl 4-[[4-(butan-2-ylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]oxy]benzoate
CID 4256590
ethyl 4-[[4-(diethylamino)-6-(4-ethoxycarbonylphenoxy)-1,3,5-triazin-2-yl]oxy]benzoate
CID 23265613
(2-methoxy-2-oxoethyl) 4-cyanatobenzoate
CID 58566933
CID 172688243
CID 172688243
(2-methoxy-2-oxoethyl) 4-methylsulfonylbenzoate
CID 42404573
[2-(4-methoxyphenyl)-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2346667
[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 4-methoxybenzoate
CID 2406119

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-2-oxoethyl) 4-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]oxy]benzoate?
The IUPAC name of (2-methoxy-2-oxoethyl) 4-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]oxy]benzoate (CID 1001944) is (2-methoxy-2-oxoethyl) 4-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]oxy]benzoate.
What is the SMILES notation for (2-methoxy-2-oxoethyl) 4-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]oxy]benzoate?
The canonical SMILES for (2-methoxy-2-oxoethyl) 4-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]oxy]benzoate is COC(=O)COC(=O)c1ccc(Oc2nc(N(C)C)nc(N(C)C)n2)cc1.
What is the InChIKey of (2-methoxy-2-oxoethyl) 4-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]oxy]benzoate?
The InChIKey is NXELFLTUVOXYJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O5/c1-21(2)15-18-16(22(3)4)20-17(19-15)27-12-8-6-11(7-9-12)14(24)26-10-13(23)25-5/h6-9H,10H2,1-5H3.
What are the key properties of (2-methoxy-2-oxoethyl) 4-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]oxy]benzoate?
(2-methoxy-2-oxoethyl) 4-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]oxy]benzoate has a molecular weight of 375.39 g/mol, XLogP of 1.13, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-2-oxoethyl) 4-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]oxy]benzoate is sourced from PubChem (CID 1001944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).