5-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]pyrazine-2-carboxylic acid;dihydrochloride

C25H30Cl2N4O4 — CID 69445343

About 5-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]pyrazine-2-carboxylic acid;dihydrochloride

5-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]pyrazine-2-carboxylic acid;dihydrochloride (PubChem CID 69445343) has the molecular formula C25H30Cl2N4O4 and a molecular weight of 521.45 g/mol. Its IUPAC name is 5-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]pyrazine-2-carboxylic acid;dihydrochloride.

Molecular Properties

• Compound Name: 5-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]pyrazine-2-carboxylic acid;dihydrochloride
• PubChem CID: 69445343
• Molecular Formula: C25H30Cl2N4O4
• Molecular Weight: 521.45 g/mol
• Exact Mass: 520.16
• IUPAC Name: 5-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]pyrazine-2-carboxylic acid;dihydrochloride
• SMILES: Cc1ccc(-c2c(CN)c(CC(C)C)nc(C)c2C(=O)OCc2cnc(C(=O)O)cn2)cc1.Cl.Cl
• InChI: InChI=1S/C25H28N4O4.2ClH/c1-14(2)9-20-19(10-26)23(17-7-5-15(3)6-8-17)22(16(4)29-20)25(32)33-13-18-11-28-21(12-27-18)24(30)31;;/h5-8,11-12,14H,9-10,13,26H2,1-4H3,(H,30,31);2*1H
• InChIKey: LEUKQRPHWQIZON-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 128.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.45
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]pyrazine-2-carboxylic acid;dihydrochloride?

The IUPAC name of 5-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]pyrazine-2-carboxylic acid;dihydrochloride (CID 69445343) is 5-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]pyrazine-2-carboxylic acid;dihydrochloride.

What is the SMILES notation for 5-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]pyrazine-2-carboxylic acid;dihydrochloride?

The canonical SMILES for 5-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]pyrazine-2-carboxylic acid;dihydrochloride is Cc1ccc(-c2c(CN)c(CC(C)C)nc(C)c2C(=O)OCc2cnc(C(=O)O)cn2)cc1.Cl.Cl.

What is the InChIKey of 5-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]pyrazine-2-carboxylic acid;dihydrochloride?

The InChIKey is LEUKQRPHWQIZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4.2ClH/c1-14(2)9-20-19(10-26)23(17-7-5-15(3)6-8-17)22(16(4)29-20)25(32)33-13-18-11-28-21(12-27-18)24(30)31;;/h5-8,11-12,14H,9-10,13,26H2,1-4H3,(H,30,31);2*1H.

What are the key properties of 5-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]pyrazine-2-carboxylic acid;dihydrochloride?

5-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]pyrazine-2-carboxylic acid;dihydrochloride has a molecular weight of 521.45 g/mol, XLogP of 4.71, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]pyrazine-2-carboxylic acid;dihydrochloride is sourced from PubChem (CID 69445343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).