butanedioic acid;bis(2-[(4-ethyl-6-methoxy-1,3,5-triazin-2-yl)amino]ethanol)

C20H34N8O8 — CID 3044739

IUPACbutanedioic acid;bis(2-[(4-ethyl-6-methoxy-1,3,5-triazin-2-yl)amino]ethanol)
SMILESCCc1nc(NCCO)nc(OC)n1.CCc1nc(NCCO)nc(OC)n1.O=C(O)CCC(=O)O
InChIInChI=1S/2C8H14N4O2.C4H6O4/c2*1-3-6-10-7(9-4-5-13)12-8(11-6)14-2;5-3(6)1-2-4(7)8/h2*13H,3-5H2,1-2H3,(H,9,10,11,12);1-2H2,(H,5,6)(H,7,8)
InChIKeyKWWYVMIKCVDBTH-UHFFFAOYSA-N
MW514.54 g/mol
LogP-0.37
Rot. Bonds13

About butanedioic acid;bis(2-[(4-ethyl-6-methoxy-1,3,5-triazin-2-yl)amino]ethanol)

butanedioic acid;bis(2-[(4-ethyl-6-methoxy-1,3,5-triazin-2-yl)amino]ethanol) (PubChem CID 3044739) has the molecular formula C20H34N8O8 and a molecular weight of 514.54 g/mol. Its IUPAC name is butanedioic acid;bis(2-[(4-ethyl-6-methoxy-1,3,5-triazin-2-yl)amino]ethanol).

Molecular Properties

Compound Namebutanedioic acid;bis(2-[(4-ethyl-6-methoxy-1,3,5-triazin-2-yl)amino]ethanol)
PubChem CID3044739
Molecular FormulaC20H34N8O8
Molecular Weight514.54 g/mol
Exact Mass514.25
IUPAC Namebutanedioic acid;bis(2-[(4-ethyl-6-methoxy-1,3,5-triazin-2-yl)amino]ethanol)
SMILESCCc1nc(NCCO)nc(OC)n1.CCc1nc(NCCO)nc(OC)n1.O=C(O)CCC(=O)O
InChIInChI=1S/2C8H14N4O2.C4H6O4/c2*1-3-6-10-7(9-4-5-13)12-8(11-6)14-2;5-3(6)1-2-4(7)8/h2*13H,3-5H2,1-2H3,(H,9,10,11,12);1-2H2,(H,5,6)(H,7,8)
InChIKeyKWWYVMIKCVDBTH-UHFFFAOYSA-N
XLogP-0.37
TPSA234.92 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500514.54
LogP ≤ 5-0.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

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Related Compounds

2-((4-Ethyl-6-methoxy-1,3,5-triazin-2-yl)amino)ethanolsuccinate
CID 57351107

Frequently Asked Questions

What is the IUPAC name of butanedioic acid;bis(2-[(4-ethyl-6-methoxy-1,3,5-triazin-2-yl)amino]ethanol)?
The IUPAC name of butanedioic acid;bis(2-[(4-ethyl-6-methoxy-1,3,5-triazin-2-yl)amino]ethanol) (CID 3044739) is butanedioic acid;bis(2-[(4-ethyl-6-methoxy-1,3,5-triazin-2-yl)amino]ethanol).
What is the SMILES notation for butanedioic acid;bis(2-[(4-ethyl-6-methoxy-1,3,5-triazin-2-yl)amino]ethanol)?
The canonical SMILES for butanedioic acid;bis(2-[(4-ethyl-6-methoxy-1,3,5-triazin-2-yl)amino]ethanol) is CCc1nc(NCCO)nc(OC)n1.CCc1nc(NCCO)nc(OC)n1.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;bis(2-[(4-ethyl-6-methoxy-1,3,5-triazin-2-yl)amino]ethanol)?
The InChIKey is KWWYVMIKCVDBTH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H14N4O2.C4H6O4/c2*1-3-6-10-7(9-4-5-13)12-8(11-6)14-2;5-3(6)1-2-4(7)8/h2*13H,3-5H2,1-2H3,(H,9,10,11,12);1-2H2,(H,5,6)(H,7,8).
What are the key properties of butanedioic acid;bis(2-[(4-ethyl-6-methoxy-1,3,5-triazin-2-yl)amino]ethanol)?
butanedioic acid;bis(2-[(4-ethyl-6-methoxy-1,3,5-triazin-2-yl)amino]ethanol) has a molecular weight of 514.54 g/mol, XLogP of -0.37, 13 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;bis(2-[(4-ethyl-6-methoxy-1,3,5-triazin-2-yl)amino]ethanol) is sourced from PubChem (CID 3044739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).