methyl 5-[(2S)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]pyrazine-2-carboxylate

C24H28N6O2 — CID 59191504

IUPACmethyl 5-[(2S)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]pyrazine-2-carboxylate
SMILESCOC(=O)c1cnc(N2CCN(c3nnc(Cc4ccccc4)c(C)c3C)C[C@@H]2C)cn1
InChIInChI=1S/C24H28N6O2/c1-16-15-29(10-11-30(16)22-14-25-21(13-26-22)24(31)32-4)23-18(3)17(2)20(27-28-23)12-19-8-6-5-7-9-19/h5-9,13-14,16H,10-12,15H2,1-4H3/t16-/m0/s1
InChIKeyJDHHLKZLNWGAAV-INIZCTEOSA-N
MW432.53 g/mol
LogP2.98
Rot. Bonds5

About methyl 5-[(2S)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]pyrazine-2-carboxylate

methyl 5-[(2S)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]pyrazine-2-carboxylate (PubChem CID 59191504) has the molecular formula C24H28N6O2 and a molecular weight of 432.53 g/mol. Its IUPAC name is methyl 5-[(2S)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2S)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]pyrazine-2-carboxylate
PubChem CID59191504
Molecular FormulaC24H28N6O2
Molecular Weight432.53 g/mol
Exact Mass432.23
IUPAC Namemethyl 5-[(2S)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]pyrazine-2-carboxylate
SMILESCOC(=O)c1cnc(N2CCN(c3nnc(Cc4ccccc4)c(C)c3C)C[C@@H]2C)cn1
InChIInChI=1S/C24H28N6O2/c1-16-15-29(10-11-30(16)22-14-25-21(13-26-22)24(31)32-4)23-18(3)17(2)20(27-28-23)12-19-8-6-5-7-9-19/h5-9,13-14,16H,10-12,15H2,1-4H3/t16-/m0/s1
InChIKeyJDHHLKZLNWGAAV-INIZCTEOSA-N
XLogP2.98
TPSA84.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 5-[(2S)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]pyrazine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2S)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]pyrazine-2-carboxylate?
The IUPAC name of methyl 5-[(2S)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]pyrazine-2-carboxylate (CID 59191504) is methyl 5-[(2S)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 5-[(2S)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]pyrazine-2-carboxylate?
The canonical SMILES for methyl 5-[(2S)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]pyrazine-2-carboxylate is COC(=O)c1cnc(N2CCN(c3nnc(Cc4ccccc4)c(C)c3C)C[C@@H]2C)cn1.
What is the InChIKey of methyl 5-[(2S)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]pyrazine-2-carboxylate?
The InChIKey is JDHHLKZLNWGAAV-INIZCTEOSA-N. The full InChI is InChI=1S/C24H28N6O2/c1-16-15-29(10-11-30(16)22-14-25-21(13-26-22)24(31)32-4)23-18(3)17(2)20(27-28-23)12-19-8-6-5-7-9-19/h5-9,13-14,16H,10-12,15H2,1-4H3/t16-/m0/s1.
What are the key properties of methyl 5-[(2S)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]pyrazine-2-carboxylate?
methyl 5-[(2S)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]pyrazine-2-carboxylate has a molecular weight of 432.53 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2S)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]pyrazine-2-carboxylate is sourced from PubChem (CID 59191504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).