2-N-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-5-(pyridin-3-ylmethyl)pyridine-2,3-diamine

C21H24BrN5 — CID 19851789

IUPAC2-N-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-5-(pyridin-3-ylmethyl)pyridine-2,3-diamine
SMILESCc1cc(Br)cnc1CCCCNc1ncc(Cc2cccnc2)cc1N
InChIInChI=1S/C21H24BrN5/c1-15-9-18(22)14-26-20(15)6-2-3-8-25-21-19(23)11-17(13-27-21)10-16-5-4-7-24-12-16/h4-5,7,9,11-14H,2-3,6,8,10,23H2,1H3,(H,25,27)
InChIKeyAHVUPYPUBFOKFG-UHFFFAOYSA-N
MW426.36 g/mol
LogP4.55
Rot. Bonds8

About 2-N-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-5-(pyridin-3-ylmethyl)pyridine-2,3-diamine

2-N-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-5-(pyridin-3-ylmethyl)pyridine-2,3-diamine (PubChem CID 19851789) has the molecular formula C21H24BrN5 and a molecular weight of 426.36 g/mol. Its IUPAC name is 2-N-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-5-(pyridin-3-ylmethyl)pyridine-2,3-diamine.

Molecular Properties

Compound Name2-N-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-5-(pyridin-3-ylmethyl)pyridine-2,3-diamine
PubChem CID19851789
Molecular FormulaC21H24BrN5
Molecular Weight426.36 g/mol
Exact Mass425.12
IUPAC Name2-N-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-5-(pyridin-3-ylmethyl)pyridine-2,3-diamine
SMILESCc1cc(Br)cnc1CCCCNc1ncc(Cc2cccnc2)cc1N
InChIInChI=1S/C21H24BrN5/c1-15-9-18(22)14-26-20(15)6-2-3-8-25-21-19(23)11-17(13-27-21)10-16-5-4-7-24-12-16/h4-5,7,9,11-14H,2-3,6,8,10,23H2,1H3,(H,25,27)
InChIKeyAHVUPYPUBFOKFG-UHFFFAOYSA-N
XLogP4.55
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.36
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-N-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-5-(pyridin-3-ylmethyl)pyridine-2,3-diamine?
The IUPAC name of 2-N-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-5-(pyridin-3-ylmethyl)pyridine-2,3-diamine (CID 19851789) is 2-N-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-5-(pyridin-3-ylmethyl)pyridine-2,3-diamine.
What is the SMILES notation for 2-N-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-5-(pyridin-3-ylmethyl)pyridine-2,3-diamine?
The canonical SMILES for 2-N-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-5-(pyridin-3-ylmethyl)pyridine-2,3-diamine is Cc1cc(Br)cnc1CCCCNc1ncc(Cc2cccnc2)cc1N.
What is the InChIKey of 2-N-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-5-(pyridin-3-ylmethyl)pyridine-2,3-diamine?
The InChIKey is AHVUPYPUBFOKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN5/c1-15-9-18(22)14-26-20(15)6-2-3-8-25-21-19(23)11-17(13-27-21)10-16-5-4-7-24-12-16/h4-5,7,9,11-14H,2-3,6,8,10,23H2,1H3,(H,25,27).
What are the key properties of 2-N-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-5-(pyridin-3-ylmethyl)pyridine-2,3-diamine?
2-N-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-5-(pyridin-3-ylmethyl)pyridine-2,3-diamine has a molecular weight of 426.36 g/mol, XLogP of 4.55, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-5-(pyridin-3-ylmethyl)pyridine-2,3-diamine is sourced from PubChem (CID 19851789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).