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

C20H22BrN5 — CID 19851776

IUPAC2-N-[3-(5-bromo-3-methyl-2-pyridinyl)propyl]-5-(pyridin-3-ylmethyl)pyridine-2,3-diamine
SMILESCc1cc(Br)cnc1CCCNc1ncc(Cc2cccnc2)cc1N
InChIInChI=1S/C20H22BrN5/c1-14-8-17(21)13-25-19(14)5-3-7-24-20-18(22)10-16(12-26-20)9-15-4-2-6-23-11-15/h2,4,6,8,10-13H,3,5,7,9,22H2,1H3,(H,24,26)
InChIKeyFNIUOADLNAPQSV-UHFFFAOYSA-N
MW412.34 g/mol
LogP4.16
Rot. Bonds7

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

2-N-[3-(5-bromo-3-methyl-2-pyridinyl)propyl]-5-(pyridin-3-ylmethyl)pyridine-2,3-diamine (PubChem CID 19851776) has the molecular formula C20H22BrN5 and a molecular weight of 412.34 g/mol. Its IUPAC name is 2-N-[3-(5-bromo-3-methyl-2-pyridinyl)propyl]-5-(pyridin-3-ylmethyl)pyridine-2,3-diamine.

Molecular Properties

Compound Name2-N-[3-(5-bromo-3-methyl-2-pyridinyl)propyl]-5-(pyridin-3-ylmethyl)pyridine-2,3-diamine
PubChem CID19851776
Molecular FormulaC20H22BrN5
Molecular Weight412.34 g/mol
Exact Mass411.11
IUPAC Name2-N-[3-(5-bromo-3-methyl-2-pyridinyl)propyl]-5-(pyridin-3-ylmethyl)pyridine-2,3-diamine
SMILESCc1cc(Br)cnc1CCCNc1ncc(Cc2cccnc2)cc1N
InChIInChI=1S/C20H22BrN5/c1-14-8-17(21)13-25-19(14)5-3-7-24-20-18(22)10-16(12-26-20)9-15-4-2-6-23-11-15/h2,4,6,8,10-13H,3,5,7,9,22H2,1H3,(H,24,26)
InChIKeyFNIUOADLNAPQSV-UHFFFAOYSA-N
XLogP4.16
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.34
LogP ≤ 54.16
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-[3-(5-bromo-3-methyl-2-pyridinyl)propyl]-5-(pyridin-3-ylmethyl)pyridine-2,3-diamine?
The IUPAC name of 2-N-[3-(5-bromo-3-methyl-2-pyridinyl)propyl]-5-(pyridin-3-ylmethyl)pyridine-2,3-diamine (CID 19851776) is 2-N-[3-(5-bromo-3-methyl-2-pyridinyl)propyl]-5-(pyridin-3-ylmethyl)pyridine-2,3-diamine.
What is the SMILES notation for 2-N-[3-(5-bromo-3-methyl-2-pyridinyl)propyl]-5-(pyridin-3-ylmethyl)pyridine-2,3-diamine?
The canonical SMILES for 2-N-[3-(5-bromo-3-methyl-2-pyridinyl)propyl]-5-(pyridin-3-ylmethyl)pyridine-2,3-diamine is Cc1cc(Br)cnc1CCCNc1ncc(Cc2cccnc2)cc1N.
What is the InChIKey of 2-N-[3-(5-bromo-3-methyl-2-pyridinyl)propyl]-5-(pyridin-3-ylmethyl)pyridine-2,3-diamine?
The InChIKey is FNIUOADLNAPQSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN5/c1-14-8-17(21)13-25-19(14)5-3-7-24-20-18(22)10-16(12-26-20)9-15-4-2-6-23-11-15/h2,4,6,8,10-13H,3,5,7,9,22H2,1H3,(H,24,26).
What are the key properties of 2-N-[3-(5-bromo-3-methyl-2-pyridinyl)propyl]-5-(pyridin-3-ylmethyl)pyridine-2,3-diamine?
2-N-[3-(5-bromo-3-methyl-2-pyridinyl)propyl]-5-(pyridin-3-ylmethyl)pyridine-2,3-diamine has a molecular weight of 412.34 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[3-(5-bromo-3-methyl-2-pyridinyl)propyl]-5-(pyridin-3-ylmethyl)pyridine-2,3-diamine is sourced from PubChem (CID 19851776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).