2-[4,6-bis(2-hydroxyethylamino)-1,3,5-triazin-2-yl]-2-cyanopropanoic acid

C11H16N6O4 — CID 57240980

IUPAC2-[4,6-bis(2-hydroxyethylamino)-1,3,5-triazin-2-yl]-2-cyanopropanoic acid
SMILESCC(C#N)(C(=O)O)c1nc(NCCO)nc(NCCO)n1
InChIInChI=1S/C11H16N6O4/c1-11(6-12,8(20)21)7-15-9(13-2-4-18)17-10(16-7)14-3-5-19/h18-19H,2-5H2,1H3,(H,20,21)(H2,13,14,15,16,17)
InChIKeyTXKMKRKDJYYLEE-UHFFFAOYSA-N
MW296.29 g/mol
LogP-1.45
Rot. Bonds8

About 2-[4,6-bis(2-hydroxyethylamino)-1,3,5-triazin-2-yl]-2-cyanopropanoic acid

2-[4,6-bis(2-hydroxyethylamino)-1,3,5-triazin-2-yl]-2-cyanopropanoic acid (PubChem CID 57240980) has the molecular formula C11H16N6O4 and a molecular weight of 296.29 g/mol. Its IUPAC name is 2-[4,6-bis(2-hydroxyethylamino)-1,3,5-triazin-2-yl]-2-cyanopropanoic acid.

Molecular Properties

Compound Name2-[4,6-bis(2-hydroxyethylamino)-1,3,5-triazin-2-yl]-2-cyanopropanoic acid
PubChem CID57240980
Molecular FormulaC11H16N6O4
Molecular Weight296.29 g/mol
Exact Mass296.12
IUPAC Name2-[4,6-bis(2-hydroxyethylamino)-1,3,5-triazin-2-yl]-2-cyanopropanoic acid
SMILESCC(C#N)(C(=O)O)c1nc(NCCO)nc(NCCO)n1
InChIInChI=1S/C11H16N6O4/c1-11(6-12,8(20)21)7-15-9(13-2-4-18)17-10(16-7)14-3-5-19/h18-19H,2-5H2,1H3,(H,20,21)(H2,13,14,15,16,17)
InChIKeyTXKMKRKDJYYLEE-UHFFFAOYSA-N
XLogP-1.45
TPSA164.28 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 5-1.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4,6-bis(2-hydroxyethylamino)-1,3,5-triazin-2-yl]-2-cyanopropanoic acid?
The IUPAC name of 2-[4,6-bis(2-hydroxyethylamino)-1,3,5-triazin-2-yl]-2-cyanopropanoic acid (CID 57240980) is 2-[4,6-bis(2-hydroxyethylamino)-1,3,5-triazin-2-yl]-2-cyanopropanoic acid.
What is the SMILES notation for 2-[4,6-bis(2-hydroxyethylamino)-1,3,5-triazin-2-yl]-2-cyanopropanoic acid?
The canonical SMILES for 2-[4,6-bis(2-hydroxyethylamino)-1,3,5-triazin-2-yl]-2-cyanopropanoic acid is CC(C#N)(C(=O)O)c1nc(NCCO)nc(NCCO)n1.
What is the InChIKey of 2-[4,6-bis(2-hydroxyethylamino)-1,3,5-triazin-2-yl]-2-cyanopropanoic acid?
The InChIKey is TXKMKRKDJYYLEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N6O4/c1-11(6-12,8(20)21)7-15-9(13-2-4-18)17-10(16-7)14-3-5-19/h18-19H,2-5H2,1H3,(H,20,21)(H2,13,14,15,16,17).
What are the key properties of 2-[4,6-bis(2-hydroxyethylamino)-1,3,5-triazin-2-yl]-2-cyanopropanoic acid?
2-[4,6-bis(2-hydroxyethylamino)-1,3,5-triazin-2-yl]-2-cyanopropanoic acid has a molecular weight of 296.29 g/mol, XLogP of -1.45, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,6-bis(2-hydroxyethylamino)-1,3,5-triazin-2-yl]-2-cyanopropanoic acid is sourced from PubChem (CID 57240980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).