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

C15H17N5O5 — CID 3243755

IUPAC(2-amino-2-oxoethyl) 4-[[4-(dimethylamino)-6-methoxy-1,3,5-triazin-2-yl]oxy]benzoate
SMILESCOc1nc(Oc2ccc(C(=O)OCC(N)=O)cc2)nc(N(C)C)n1
InChIInChI=1S/C15H17N5O5/c1-20(2)13-17-14(23-3)19-15(18-13)25-10-6-4-9(5-7-10)12(22)24-8-11(16)21/h4-7H,8H2,1-3H3,(H2,16,21)
InChIKeyNGWFCPFXPSNWLL-UHFFFAOYSA-N
MW347.33 g/mol
LogP0.38
Rot. Bonds7

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

(2-amino-2-oxoethyl) 4-[[4-(dimethylamino)-6-methoxy-1,3,5-triazin-2-yl]oxy]benzoate (PubChem CID 3243755) has the molecular formula C15H17N5O5 and a molecular weight of 347.33 g/mol. Its IUPAC name is (2-amino-2-oxoethyl) 4-[[4-(dimethylamino)-6-methoxy-1,3,5-triazin-2-yl]oxy]benzoate.

Molecular Properties

Compound Name(2-amino-2-oxoethyl) 4-[[4-(dimethylamino)-6-methoxy-1,3,5-triazin-2-yl]oxy]benzoate
PubChem CID3243755
Molecular FormulaC15H17N5O5
Molecular Weight347.33 g/mol
Exact Mass347.12
IUPAC Name(2-amino-2-oxoethyl) 4-[[4-(dimethylamino)-6-methoxy-1,3,5-triazin-2-yl]oxy]benzoate
SMILESCOc1nc(Oc2ccc(C(=O)OCC(N)=O)cc2)nc(N(C)C)n1
InChIInChI=1S/C15H17N5O5/c1-20(2)13-17-14(23-3)19-15(18-13)25-10-6-4-9(5-7-10)12(22)24-8-11(16)21/h4-7H,8H2,1-3H3,(H2,16,21)
InChIKeyNGWFCPFXPSNWLL-UHFFFAOYSA-N
XLogP0.38
TPSA129.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxoethyl) 4-[[4-(dimethylamino)-6-methoxy-1,3,5-triazin-2-yl]oxy]benzoate?
The IUPAC name of (2-amino-2-oxoethyl) 4-[[4-(dimethylamino)-6-methoxy-1,3,5-triazin-2-yl]oxy]benzoate (CID 3243755) is (2-amino-2-oxoethyl) 4-[[4-(dimethylamino)-6-methoxy-1,3,5-triazin-2-yl]oxy]benzoate.
What is the SMILES notation for (2-amino-2-oxoethyl) 4-[[4-(dimethylamino)-6-methoxy-1,3,5-triazin-2-yl]oxy]benzoate?
The canonical SMILES for (2-amino-2-oxoethyl) 4-[[4-(dimethylamino)-6-methoxy-1,3,5-triazin-2-yl]oxy]benzoate is COc1nc(Oc2ccc(C(=O)OCC(N)=O)cc2)nc(N(C)C)n1.
What is the InChIKey of (2-amino-2-oxoethyl) 4-[[4-(dimethylamino)-6-methoxy-1,3,5-triazin-2-yl]oxy]benzoate?
The InChIKey is NGWFCPFXPSNWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O5/c1-20(2)13-17-14(23-3)19-15(18-13)25-10-6-4-9(5-7-10)12(22)24-8-11(16)21/h4-7H,8H2,1-3H3,(H2,16,21).
What are the key properties of (2-amino-2-oxoethyl) 4-[[4-(dimethylamino)-6-methoxy-1,3,5-triazin-2-yl]oxy]benzoate?
(2-amino-2-oxoethyl) 4-[[4-(dimethylamino)-6-methoxy-1,3,5-triazin-2-yl]oxy]benzoate has a molecular weight of 347.33 g/mol, XLogP of 0.38, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxoethyl) 4-[[4-(dimethylamino)-6-methoxy-1,3,5-triazin-2-yl]oxy]benzoate is sourced from PubChem (CID 3243755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).