2-[2-hydroxy-3-(propylamino)propyl]-4,5-dimethyl-1H-pyridazine-3,6-dione

C12H21N3O3 — CID 63270993

IUPAC2-[2-hydroxy-3-(propylamino)propyl]-4,5-dimethyl-1H-pyridazine-3,6-dione
SMILESCCCNCC(O)Cn1[nH]c(=O)c(C)c(C)c1=O
InChIInChI=1S/C12H21N3O3/c1-4-5-13-6-10(16)7-15-12(18)9(3)8(2)11(17)14-15/h10,13,16H,4-7H2,1-3H3,(H,14,17)
InChIKeyLOPPUDCRWIZQTK-UHFFFAOYSA-N
MW255.32 g/mol
LogP-0.49
Rot. Bonds6

About 2-[2-hydroxy-3-(propylamino)propyl]-4,5-dimethyl-1H-pyridazine-3,6-dione

2-[2-hydroxy-3-(propylamino)propyl]-4,5-dimethyl-1H-pyridazine-3,6-dione (PubChem CID 63270993) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is 2-[2-hydroxy-3-(propylamino)propyl]-4,5-dimethyl-1H-pyridazine-3,6-dione.

Molecular Properties

Compound Name2-[2-hydroxy-3-(propylamino)propyl]-4,5-dimethyl-1H-pyridazine-3,6-dione
PubChem CID63270993
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC Name2-[2-hydroxy-3-(propylamino)propyl]-4,5-dimethyl-1H-pyridazine-3,6-dione
SMILESCCCNCC(O)Cn1[nH]c(=O)c(C)c(C)c1=O
InChIInChI=1S/C12H21N3O3/c1-4-5-13-6-10(16)7-15-12(18)9(3)8(2)11(17)14-15/h10,13,16H,4-7H2,1-3H3,(H,14,17)
InChIKeyLOPPUDCRWIZQTK-UHFFFAOYSA-N
XLogP-0.49
TPSA87.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 5-0.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-3-(propylamino)propyl]-4,5-dimethyl-1H-pyridazine-3,6-dione?
The IUPAC name of 2-[2-hydroxy-3-(propylamino)propyl]-4,5-dimethyl-1H-pyridazine-3,6-dione (CID 63270993) is 2-[2-hydroxy-3-(propylamino)propyl]-4,5-dimethyl-1H-pyridazine-3,6-dione.
What is the SMILES notation for 2-[2-hydroxy-3-(propylamino)propyl]-4,5-dimethyl-1H-pyridazine-3,6-dione?
The canonical SMILES for 2-[2-hydroxy-3-(propylamino)propyl]-4,5-dimethyl-1H-pyridazine-3,6-dione is CCCNCC(O)Cn1[nH]c(=O)c(C)c(C)c1=O.
What is the InChIKey of 2-[2-hydroxy-3-(propylamino)propyl]-4,5-dimethyl-1H-pyridazine-3,6-dione?
The InChIKey is LOPPUDCRWIZQTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3/c1-4-5-13-6-10(16)7-15-12(18)9(3)8(2)11(17)14-15/h10,13,16H,4-7H2,1-3H3,(H,14,17).
What are the key properties of 2-[2-hydroxy-3-(propylamino)propyl]-4,5-dimethyl-1H-pyridazine-3,6-dione?
2-[2-hydroxy-3-(propylamino)propyl]-4,5-dimethyl-1H-pyridazine-3,6-dione has a molecular weight of 255.32 g/mol, XLogP of -0.49, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxy-3-(propylamino)propyl]-4,5-dimethyl-1H-pyridazine-3,6-dione is sourced from PubChem (CID 63270993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).