6-tert-butyl-2-[2-[2-[[(2-methylpyrimidin-4-yl)amino]methyl]piperidin-1-yl]ethyl]pyridazin-3-one

C21H32N6O — CID 126937892

IUPAC6-tert-butyl-2-[2-[2-[[(2-methylpyrimidin-4-yl)amino]methyl]piperidin-1-yl]ethyl]pyridazin-3-one
SMILESCc1nccc(NCC2CCCCN2CCn2nc(C(C)(C)C)ccc2=O)n1
InChIInChI=1S/C21H32N6O/c1-16-22-11-10-19(24-16)23-15-17-7-5-6-12-26(17)13-14-27-20(28)9-8-18(25-27)21(2,3)4/h8-11,17H,5-7,12-15H2,1-4H3,(H,22,23,24)
InChIKeyBAFJTUZUXYNTCB-UHFFFAOYSA-N
MW384.53 g/mol
LogP2.61
Rot. Bonds6

About 6-tert-butyl-2-[2-[2-[[(2-methylpyrimidin-4-yl)amino]methyl]piperidin-1-yl]ethyl]pyridazin-3-one

6-tert-butyl-2-[2-[2-[[(2-methylpyrimidin-4-yl)amino]methyl]piperidin-1-yl]ethyl]pyridazin-3-one (PubChem CID 126937892) has the molecular formula C21H32N6O and a molecular weight of 384.53 g/mol. Its IUPAC name is 6-tert-butyl-2-[2-[2-[[(2-methylpyrimidin-4-yl)amino]methyl]piperidin-1-yl]ethyl]pyridazin-3-one.

Molecular Properties

Compound Name6-tert-butyl-2-[2-[2-[[(2-methylpyrimidin-4-yl)amino]methyl]piperidin-1-yl]ethyl]pyridazin-3-one
PubChem CID126937892
Molecular FormulaC21H32N6O
Molecular Weight384.53 g/mol
Exact Mass384.26
IUPAC Name6-tert-butyl-2-[2-[2-[[(2-methylpyrimidin-4-yl)amino]methyl]piperidin-1-yl]ethyl]pyridazin-3-one
SMILESCc1nccc(NCC2CCCCN2CCn2nc(C(C)(C)C)ccc2=O)n1
InChIInChI=1S/C21H32N6O/c1-16-22-11-10-19(24-16)23-15-17-7-5-6-12-26(17)13-14-27-20(28)9-8-18(25-27)21(2,3)4/h8-11,17H,5-7,12-15H2,1-4H3,(H,22,23,24)
InChIKeyBAFJTUZUXYNTCB-UHFFFAOYSA-N
XLogP2.61
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.53
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-tert-butyl-2-[2-[2-[[(2-methylpyrimidin-4-yl)amino]methyl]piperidin-1-yl]ethyl]pyridazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-[2-[2-[[(2-methylpyrimidin-4-yl)amino]methyl]piperidin-1-yl]ethyl]pyridazin-3-one?
The IUPAC name of 6-tert-butyl-2-[2-[2-[[(2-methylpyrimidin-4-yl)amino]methyl]piperidin-1-yl]ethyl]pyridazin-3-one (CID 126937892) is 6-tert-butyl-2-[2-[2-[[(2-methylpyrimidin-4-yl)amino]methyl]piperidin-1-yl]ethyl]pyridazin-3-one.
What is the SMILES notation for 6-tert-butyl-2-[2-[2-[[(2-methylpyrimidin-4-yl)amino]methyl]piperidin-1-yl]ethyl]pyridazin-3-one?
The canonical SMILES for 6-tert-butyl-2-[2-[2-[[(2-methylpyrimidin-4-yl)amino]methyl]piperidin-1-yl]ethyl]pyridazin-3-one is Cc1nccc(NCC2CCCCN2CCn2nc(C(C)(C)C)ccc2=O)n1.
What is the InChIKey of 6-tert-butyl-2-[2-[2-[[(2-methylpyrimidin-4-yl)amino]methyl]piperidin-1-yl]ethyl]pyridazin-3-one?
The InChIKey is BAFJTUZUXYNTCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O/c1-16-22-11-10-19(24-16)23-15-17-7-5-6-12-26(17)13-14-27-20(28)9-8-18(25-27)21(2,3)4/h8-11,17H,5-7,12-15H2,1-4H3,(H,22,23,24).
What are the key properties of 6-tert-butyl-2-[2-[2-[[(2-methylpyrimidin-4-yl)amino]methyl]piperidin-1-yl]ethyl]pyridazin-3-one?
6-tert-butyl-2-[2-[2-[[(2-methylpyrimidin-4-yl)amino]methyl]piperidin-1-yl]ethyl]pyridazin-3-one has a molecular weight of 384.53 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-[2-[2-[[(2-methylpyrimidin-4-yl)amino]methyl]piperidin-1-yl]ethyl]pyridazin-3-one is sourced from PubChem (CID 126937892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).