4,6-bis[6-(butylamino)-2-pyridinyl]benzene-1,3-dicarboxamide

C26H32N6O2 — CID 175740477

IUPAC4,6-bis[6-(butylamino)-2-pyridinyl]benzene-1,3-dicarboxamide
SMILESCCCCNc1cccc(-c2cc(-c3cccc(NCCCC)n3)c(C(N)=O)cc2C(N)=O)n1
InChIInChI=1S/C26H32N6O2/c1-3-5-13-29-23-11-7-9-21(31-23)17-15-18(20(26(28)34)16-19(17)25(27)33)22-10-8-12-24(32-22)30-14-6-4-2/h7-12,15-16H,3-6,13-14H2,1-2H3,(H2,27,33)(H2,28,34)(H,29,31)(H,30,32)
InChIKeyCNPWXZOZUJENFS-UHFFFAOYSA-N
MW460.58 g/mol
LogP4.43
Rot. Bonds12

About 4,6-bis[6-(butylamino)-2-pyridinyl]benzene-1,3-dicarboxamide

4,6-bis[6-(butylamino)-2-pyridinyl]benzene-1,3-dicarboxamide (PubChem CID 175740477) has the molecular formula C26H32N6O2 and a molecular weight of 460.58 g/mol. Its IUPAC name is 4,6-bis[6-(butylamino)-2-pyridinyl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name4,6-bis[6-(butylamino)-2-pyridinyl]benzene-1,3-dicarboxamide
PubChem CID175740477
Molecular FormulaC26H32N6O2
Molecular Weight460.58 g/mol
Exact Mass460.26
IUPAC Name4,6-bis[6-(butylamino)-2-pyridinyl]benzene-1,3-dicarboxamide
SMILESCCCCNc1cccc(-c2cc(-c3cccc(NCCCC)n3)c(C(N)=O)cc2C(N)=O)n1
InChIInChI=1S/C26H32N6O2/c1-3-5-13-29-23-11-7-9-21(31-23)17-15-18(20(26(28)34)16-19(17)25(27)33)22-10-8-12-24(32-22)30-14-6-4-2/h7-12,15-16H,3-6,13-14H2,1-2H3,(H2,27,33)(H2,28,34)(H,29,31)(H,30,32)
InChIKeyCNPWXZOZUJENFS-UHFFFAOYSA-N
XLogP4.43
TPSA136.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 54.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 4,6-bis[6-(butylamino)-2-pyridinyl]benzene-1,3-dicarboxamide?
The IUPAC name of 4,6-bis[6-(butylamino)-2-pyridinyl]benzene-1,3-dicarboxamide (CID 175740477) is 4,6-bis[6-(butylamino)-2-pyridinyl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 4,6-bis[6-(butylamino)-2-pyridinyl]benzene-1,3-dicarboxamide?
The canonical SMILES for 4,6-bis[6-(butylamino)-2-pyridinyl]benzene-1,3-dicarboxamide is CCCCNc1cccc(-c2cc(-c3cccc(NCCCC)n3)c(C(N)=O)cc2C(N)=O)n1.
What is the InChIKey of 4,6-bis[6-(butylamino)-2-pyridinyl]benzene-1,3-dicarboxamide?
The InChIKey is CNPWXZOZUJENFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O2/c1-3-5-13-29-23-11-7-9-21(31-23)17-15-18(20(26(28)34)16-19(17)25(27)33)22-10-8-12-24(32-22)30-14-6-4-2/h7-12,15-16H,3-6,13-14H2,1-2H3,(H2,27,33)(H2,28,34)(H,29,31)(H,30,32).
What are the key properties of 4,6-bis[6-(butylamino)-2-pyridinyl]benzene-1,3-dicarboxamide?
4,6-bis[6-(butylamino)-2-pyridinyl]benzene-1,3-dicarboxamide has a molecular weight of 460.58 g/mol, XLogP of 4.43, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis[6-(butylamino)-2-pyridinyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 175740477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).