2-[2-[[bis(2-hydroxyethyl)amino]methyl]-3-hydroxy-6-methyl-4-oxo-1-pyridinyl]acetic acid

C13H20N2O6 — CID 82217217

IUPAC2-[2-[[bis(2-hydroxyethyl)amino]methyl]-3-hydroxy-6-methyl-4-oxo-1-pyridinyl]acetic acid
SMILESCc1cc(=O)c(O)c(CN(CCO)CCO)n1CC(=O)O
InChIInChI=1S/C13H20N2O6/c1-9-6-11(18)13(21)10(15(9)8-12(19)20)7-14(2-4-16)3-5-17/h6,16-17,21H,2-5,7-8H2,1H3,(H,19,20)
InChIKeyCMIUJHRJIUHSHY-UHFFFAOYSA-N
MW300.31 g/mol
LogP-1.27
Rot. Bonds8

About 2-[2-[[bis(2-hydroxyethyl)amino]methyl]-3-hydroxy-6-methyl-4-oxo-1-pyridinyl]acetic acid

2-[2-[[bis(2-hydroxyethyl)amino]methyl]-3-hydroxy-6-methyl-4-oxo-1-pyridinyl]acetic acid (PubChem CID 82217217) has the molecular formula C13H20N2O6 and a molecular weight of 300.31 g/mol. Its IUPAC name is 2-[2-[[bis(2-hydroxyethyl)amino]methyl]-3-hydroxy-6-methyl-4-oxo-1-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[bis(2-hydroxyethyl)amino]methyl]-3-hydroxy-6-methyl-4-oxo-1-pyridinyl]acetic acid
PubChem CID82217217
Molecular FormulaC13H20N2O6
Molecular Weight300.31 g/mol
Exact Mass300.13
IUPAC Name2-[2-[[bis(2-hydroxyethyl)amino]methyl]-3-hydroxy-6-methyl-4-oxo-1-pyridinyl]acetic acid
SMILESCc1cc(=O)c(O)c(CN(CCO)CCO)n1CC(=O)O
InChIInChI=1S/C13H20N2O6/c1-9-6-11(18)13(21)10(15(9)8-12(19)20)7-14(2-4-16)3-5-17/h6,16-17,21H,2-5,7-8H2,1H3,(H,19,20)
InChIKeyCMIUJHRJIUHSHY-UHFFFAOYSA-N
XLogP-1.27
TPSA123.23 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 5-1.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[bis(2-hydroxyethyl)amino]methyl]-3-hydroxy-6-methyl-4-oxo-1-pyridinyl]acetic acid?
The IUPAC name of 2-[2-[[bis(2-hydroxyethyl)amino]methyl]-3-hydroxy-6-methyl-4-oxo-1-pyridinyl]acetic acid (CID 82217217) is 2-[2-[[bis(2-hydroxyethyl)amino]methyl]-3-hydroxy-6-methyl-4-oxo-1-pyridinyl]acetic acid.
What is the SMILES notation for 2-[2-[[bis(2-hydroxyethyl)amino]methyl]-3-hydroxy-6-methyl-4-oxo-1-pyridinyl]acetic acid?
The canonical SMILES for 2-[2-[[bis(2-hydroxyethyl)amino]methyl]-3-hydroxy-6-methyl-4-oxo-1-pyridinyl]acetic acid is Cc1cc(=O)c(O)c(CN(CCO)CCO)n1CC(=O)O.
What is the InChIKey of 2-[2-[[bis(2-hydroxyethyl)amino]methyl]-3-hydroxy-6-methyl-4-oxo-1-pyridinyl]acetic acid?
The InChIKey is CMIUJHRJIUHSHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O6/c1-9-6-11(18)13(21)10(15(9)8-12(19)20)7-14(2-4-16)3-5-17/h6,16-17,21H,2-5,7-8H2,1H3,(H,19,20).
What are the key properties of 2-[2-[[bis(2-hydroxyethyl)amino]methyl]-3-hydroxy-6-methyl-4-oxo-1-pyridinyl]acetic acid?
2-[2-[[bis(2-hydroxyethyl)amino]methyl]-3-hydroxy-6-methyl-4-oxo-1-pyridinyl]acetic acid has a molecular weight of 300.31 g/mol, XLogP of -1.27, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[bis(2-hydroxyethyl)amino]methyl]-3-hydroxy-6-methyl-4-oxo-1-pyridinyl]acetic acid is sourced from PubChem (CID 82217217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).