6-hydroxy-1-[2-(2-hydroxyethylamino)ethyl]-3-isocyano-4,5-dimethylpyridin-2-one

C12H17N3O3 — CID 20801688

IUPAC6-hydroxy-1-[2-(2-hydroxyethylamino)ethyl]-3-isocyano-4,5-dimethylpyridin-2-one
SMILES[C-]#[N+]c1c(C)c(C)c(O)n(CCNCCO)c1=O
InChIInChI=1S/C12H17N3O3/c1-8-9(2)11(17)15(6-4-14-5-7-16)12(18)10(8)13-3/h14,16-17H,4-7H2,1-2H3
InChIKeyFJGNRXDMLDHTPX-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.30
Rot. Bonds5

About 6-hydroxy-1-[2-(2-hydroxyethylamino)ethyl]-3-isocyano-4,5-dimethylpyridin-2-one

6-hydroxy-1-[2-(2-hydroxyethylamino)ethyl]-3-isocyano-4,5-dimethylpyridin-2-one (PubChem CID 20801688) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 6-hydroxy-1-[2-(2-hydroxyethylamino)ethyl]-3-isocyano-4,5-dimethylpyridin-2-one.

Molecular Properties

Compound Name6-hydroxy-1-[2-(2-hydroxyethylamino)ethyl]-3-isocyano-4,5-dimethylpyridin-2-one
PubChem CID20801688
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name6-hydroxy-1-[2-(2-hydroxyethylamino)ethyl]-3-isocyano-4,5-dimethylpyridin-2-one
SMILES[C-]#[N+]c1c(C)c(C)c(O)n(CCNCCO)c1=O
InChIInChI=1S/C12H17N3O3/c1-8-9(2)11(17)15(6-4-14-5-7-16)12(18)10(8)13-3/h14,16-17H,4-7H2,1-2H3
InChIKeyFJGNRXDMLDHTPX-UHFFFAOYSA-N
XLogP0.30
TPSA78.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

2-[2,3,4-Trimethyl-5-(methylamino)-6-oxo-1-pyridinyl]acetic acid
CID 20709858
1-(2-Ethoxyethyl)-6-hydroxy-3-isocyano-4,5-dimethylpyridin-2-one
CID 20801678
6-Hydroxy-1-(1-hydroxybutan-2-yl)-3-isocyano-4,5-dimethylpyridin-2-one
CID 20801686
6-Hydroxy-1-(2-hydroxyethyl)-3-isocyano-4,5-dimethylpyridin-2-one
CID 20801690
6-Hydroxy-3-isocyano-1-(2-methoxyethyl)-4,5-dimethylpyridin-2-one
CID 20801692
N-[2-(2-hydroxy-5-isocyano-3,4-dimethyl-6-oxo-1-pyridinyl)ethyl]-2,2-dimethylpropanamide
CID 20801699
N-[2-(2-hydroxy-5-isocyano-3,4-dimethyl-6-oxo-1-pyridinyl)ethyl]acetamide
CID 20801700
N-[2-(2-hydroxy-5-isocyano-3,4-dimethyl-6-oxo-1-pyridinyl)ethyl]propanamide
CID 20801701
3-[2-Hydroxy-5-(2-hydroxyethylamino)-3,4-dimethyl-6-oxo-1-pyridinyl]propanoic acid
CID 21022691
N-ethyl-2-[2,3,4-trimethyl-5-(methylamino)-6-oxo-1-pyridinyl]acetamide
CID 60092802
N-methyl-2-[2,3,4-trimethyl-5-(methylamino)-6-oxo-1-pyridinyl]acetamide
CID 60092964
(Z)-2-amino-N-butyl-3-(2-hydroxyethylamino)-N-methylpent-2-enamide
CID 89278683

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-1-[2-(2-hydroxyethylamino)ethyl]-3-isocyano-4,5-dimethylpyridin-2-one?
The IUPAC name of 6-hydroxy-1-[2-(2-hydroxyethylamino)ethyl]-3-isocyano-4,5-dimethylpyridin-2-one (CID 20801688) is 6-hydroxy-1-[2-(2-hydroxyethylamino)ethyl]-3-isocyano-4,5-dimethylpyridin-2-one.
What is the SMILES notation for 6-hydroxy-1-[2-(2-hydroxyethylamino)ethyl]-3-isocyano-4,5-dimethylpyridin-2-one?
The canonical SMILES for 6-hydroxy-1-[2-(2-hydroxyethylamino)ethyl]-3-isocyano-4,5-dimethylpyridin-2-one is [C-]#[N+]c1c(C)c(C)c(O)n(CCNCCO)c1=O.
What is the InChIKey of 6-hydroxy-1-[2-(2-hydroxyethylamino)ethyl]-3-isocyano-4,5-dimethylpyridin-2-one?
The InChIKey is FJGNRXDMLDHTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-8-9(2)11(17)15(6-4-14-5-7-16)12(18)10(8)13-3/h14,16-17H,4-7H2,1-2H3.
What are the key properties of 6-hydroxy-1-[2-(2-hydroxyethylamino)ethyl]-3-isocyano-4,5-dimethylpyridin-2-one?
6-hydroxy-1-[2-(2-hydroxyethylamino)ethyl]-3-isocyano-4,5-dimethylpyridin-2-one has a molecular weight of 251.29 g/mol, XLogP of 0.30, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-1-[2-(2-hydroxyethylamino)ethyl]-3-isocyano-4,5-dimethylpyridin-2-one is sourced from PubChem (CID 20801688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).