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

C12H21N3O2 — CID 55168717

IUPAC4,5-dimethyl-2-[3-(propan-2-ylamino)propyl]-1H-pyridazine-3,6-dione
SMILESCc1c(C)c(=O)n(CCCNC(C)C)[nH]c1=O
InChIInChI=1S/C12H21N3O2/c1-8(2)13-6-5-7-15-12(17)10(4)9(3)11(16)14-15/h8,13H,5-7H2,1-4H3,(H,14,16)
InChIKeyOIKBIZALPHEQJL-UHFFFAOYSA-N
MW239.32 g/mol
LogP0.54
Rot. Bonds5

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

4,5-dimethyl-2-[3-(propan-2-ylamino)propyl]-1H-pyridazine-3,6-dione (PubChem CID 55168717) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 4,5-dimethyl-2-[3-(propan-2-ylamino)propyl]-1H-pyridazine-3,6-dione.

Molecular Properties

Compound Name4,5-dimethyl-2-[3-(propan-2-ylamino)propyl]-1H-pyridazine-3,6-dione
PubChem CID55168717
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name4,5-dimethyl-2-[3-(propan-2-ylamino)propyl]-1H-pyridazine-3,6-dione
SMILESCc1c(C)c(=O)n(CCCNC(C)C)[nH]c1=O
InChIInChI=1S/C12H21N3O2/c1-8(2)13-6-5-7-15-12(17)10(4)9(3)11(16)14-15/h8,13H,5-7H2,1-4H3,(H,14,16)
InChIKeyOIKBIZALPHEQJL-UHFFFAOYSA-N
XLogP0.54
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4,5-dimethyl-2-[3-(propan-2-ylamino)propyl]-1H-pyridazine-3,6-dione?
The IUPAC name of 4,5-dimethyl-2-[3-(propan-2-ylamino)propyl]-1H-pyridazine-3,6-dione (CID 55168717) is 4,5-dimethyl-2-[3-(propan-2-ylamino)propyl]-1H-pyridazine-3,6-dione.
What is the SMILES notation for 4,5-dimethyl-2-[3-(propan-2-ylamino)propyl]-1H-pyridazine-3,6-dione?
The canonical SMILES for 4,5-dimethyl-2-[3-(propan-2-ylamino)propyl]-1H-pyridazine-3,6-dione is Cc1c(C)c(=O)n(CCCNC(C)C)[nH]c1=O.
What is the InChIKey of 4,5-dimethyl-2-[3-(propan-2-ylamino)propyl]-1H-pyridazine-3,6-dione?
The InChIKey is OIKBIZALPHEQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-8(2)13-6-5-7-15-12(17)10(4)9(3)11(16)14-15/h8,13H,5-7H2,1-4H3,(H,14,16).
What are the key properties of 4,5-dimethyl-2-[3-(propan-2-ylamino)propyl]-1H-pyridazine-3,6-dione?
4,5-dimethyl-2-[3-(propan-2-ylamino)propyl]-1H-pyridazine-3,6-dione has a molecular weight of 239.32 g/mol, XLogP of 0.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-[3-(propan-2-ylamino)propyl]-1H-pyridazine-3,6-dione is sourced from PubChem (CID 55168717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).