1-N-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-2-N-(pyridin-3-ylmethyl)cyclobutene-1,2-diamine

C20H25BrN4 — CID 154478018

IUPAC1-N-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-2-N-(pyridin-3-ylmethyl)cyclobutene-1,2-diamine
SMILESCc1cc(Br)cnc1CCCCNC1=C(NCc2cccnc2)CC1
InChIInChI=1S/C20H25BrN4/c1-15-11-17(21)14-25-18(15)6-2-3-10-23-19-7-8-20(19)24-13-16-5-4-9-22-12-16/h4-5,9,11-12,14,23-24H,2-3,6-8,10,13H2,1H3
InChIKeyMVVHFIDTIUXYND-UHFFFAOYSA-N
MW401.35 g/mol
LogP4.26
Rot. Bonds9

About 1-N-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-2-N-(pyridin-3-ylmethyl)cyclobutene-1,2-diamine

1-N-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-2-N-(pyridin-3-ylmethyl)cyclobutene-1,2-diamine (PubChem CID 154478018) has the molecular formula C20H25BrN4 and a molecular weight of 401.35 g/mol. Its IUPAC name is 1-N-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-2-N-(pyridin-3-ylmethyl)cyclobutene-1,2-diamine.

Molecular Properties

Compound Name1-N-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-2-N-(pyridin-3-ylmethyl)cyclobutene-1,2-diamine
PubChem CID154478018
Molecular FormulaC20H25BrN4
Molecular Weight401.35 g/mol
Exact Mass400.13
IUPAC Name1-N-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-2-N-(pyridin-3-ylmethyl)cyclobutene-1,2-diamine
SMILESCc1cc(Br)cnc1CCCCNC1=C(NCc2cccnc2)CC1
InChIInChI=1S/C20H25BrN4/c1-15-11-17(21)14-25-18(15)6-2-3-10-23-19-7-8-20(19)24-13-16-5-4-9-22-12-16/h4-5,9,11-12,14,23-24H,2-3,6-8,10,13H2,1H3
InChIKeyMVVHFIDTIUXYND-UHFFFAOYSA-N
XLogP4.26
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.35
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 1-N-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-2-N-(pyridin-3-ylmethyl)cyclobutene-1,2-diamine?
The IUPAC name of 1-N-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-2-N-(pyridin-3-ylmethyl)cyclobutene-1,2-diamine (CID 154478018) is 1-N-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-2-N-(pyridin-3-ylmethyl)cyclobutene-1,2-diamine.
What is the SMILES notation for 1-N-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-2-N-(pyridin-3-ylmethyl)cyclobutene-1,2-diamine?
The canonical SMILES for 1-N-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-2-N-(pyridin-3-ylmethyl)cyclobutene-1,2-diamine is Cc1cc(Br)cnc1CCCCNC1=C(NCc2cccnc2)CC1.
What is the InChIKey of 1-N-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-2-N-(pyridin-3-ylmethyl)cyclobutene-1,2-diamine?
The InChIKey is MVVHFIDTIUXYND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN4/c1-15-11-17(21)14-25-18(15)6-2-3-10-23-19-7-8-20(19)24-13-16-5-4-9-22-12-16/h4-5,9,11-12,14,23-24H,2-3,6-8,10,13H2,1H3.
What are the key properties of 1-N-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-2-N-(pyridin-3-ylmethyl)cyclobutene-1,2-diamine?
1-N-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-2-N-(pyridin-3-ylmethyl)cyclobutene-1,2-diamine has a molecular weight of 401.35 g/mol, XLogP of 4.26, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[4-(5-bromo-3-methyl-2-pyridinyl)butyl]-2-N-(pyridin-3-ylmethyl)cyclobutene-1,2-diamine is sourced from PubChem (CID 154478018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).