N-butyl-5-(4-chloro-2,5-dimethoxyanilino)-N-methylpyrazine-2-carboxamide

C₁₈H₂₃ClN₄O₃ — CID 109288332

About N-butyl-5-(4-chloro-2,5-dimethoxyanilino)-N-methylpyrazine-2-carboxamide

N-butyl-5-(4-chloro-2,5-dimethoxyanilino)-N-methylpyrazine-2-carboxamide (PubChem CID 109288332) has the molecular formula C₁₈H₂₃ClN₄O₃ and a molecular weight of 378.86 g/mol. Its IUPAC name is N-butyl-5-(4-chloro-2,5-dimethoxyanilino)-N-methylpyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-butyl-5-(4-chloro-2,5-dimethoxyanilino)-N-methylpyrazine-2-carboxamide
• PubChem CID: 109288332
• Molecular Formula: C₁₈H₂₃ClN₄O₃
• Molecular Weight: 378.86 g/mol
• Exact Mass: 378.15
• IUPAC Name: N-butyl-5-(4-chloro-2,5-dimethoxyanilino)-N-methylpyrazine-2-carboxamide
• SMILES: CCCCN(C)C(=O)c1cnc(Nc2cc(OC)c(Cl)cc2OC)cn1
• InChI: InChI=1S/C18H23ClN4O3/c1-5-6-7-23(2)18(24)14-10-21-17(11-20-14)22-13-9-15(25-3)12(19)8-16(13)26-4/h8-11H,5-7H2,1-4H3,(H,21,22)
• InChIKey: VNJSBLRKNKVUMJ-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 76.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.86
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-butyl-5-(4-chloro-2,5-dimethoxyanilino)-N-methylpyrazine-2-carboxamide?

The IUPAC name of N-butyl-5-(4-chloro-2,5-dimethoxyanilino)-N-methylpyrazine-2-carboxamide (CID 109288332) is N-butyl-5-(4-chloro-2,5-dimethoxyanilino)-N-methylpyrazine-2-carboxamide.

What is the SMILES notation for N-butyl-5-(4-chloro-2,5-dimethoxyanilino)-N-methylpyrazine-2-carboxamide?

The canonical SMILES for N-butyl-5-(4-chloro-2,5-dimethoxyanilino)-N-methylpyrazine-2-carboxamide is CCCCN(C)C(=O)c1cnc(Nc2cc(OC)c(Cl)cc2OC)cn1.

What is the InChIKey of N-butyl-5-(4-chloro-2,5-dimethoxyanilino)-N-methylpyrazine-2-carboxamide?

The InChIKey is VNJSBLRKNKVUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4O3/c1-5-6-7-23(2)18(24)14-10-21-17(11-20-14)22-13-9-15(25-3)12(19)8-16(13)26-4/h8-11H,5-7H2,1-4H3,(H,21,22).

What are the key properties of N-butyl-5-(4-chloro-2,5-dimethoxyanilino)-N-methylpyrazine-2-carboxamide?

N-butyl-5-(4-chloro-2,5-dimethoxyanilino)-N-methylpyrazine-2-carboxamide has a molecular weight of 378.86 g/mol, XLogP of 3.76, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-5-(4-chloro-2,5-dimethoxyanilino)-N-methylpyrazine-2-carboxamide is sourced from PubChem (CID 109288332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 109288332 — identifiers, structure, computed properties (public domain)

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