2-[4-(bromomethyl)-2-pyridinyl]-4-methylpyridine;2-(4-ethyl-2-pyridinyl)-4-methylpyridine

C25H25BrN4 — CID 159642899

IUPAC2-[4-(bromomethyl)-2-pyridinyl]-4-methylpyridine;2-(4-ethyl-2-pyridinyl)-4-methylpyridine
SMILESCCc1ccnc(-c2cc(C)ccn2)c1.Cc1ccnc(-c2cc(CBr)ccn2)c1
InChIInChI=1S/C13H14N2.C12H11BrN2/c1-3-11-5-7-15-13(9-11)12-8-10(2)4-6-14-12;1-9-2-4-14-11(6-9)12-7-10(8-13)3-5-15-12/h4-9H,3H2,1-2H3;2-7H,8H2,1H3
InChIKeyMQOSPPRSRMJNDH-UHFFFAOYSA-N
MW461.41 g/mol
LogP6.36
Rot. Bonds4

About 2-[4-(bromomethyl)-2-pyridinyl]-4-methylpyridine;2-(4-ethyl-2-pyridinyl)-4-methylpyridine

2-[4-(bromomethyl)-2-pyridinyl]-4-methylpyridine;2-(4-ethyl-2-pyridinyl)-4-methylpyridine (PubChem CID 159642899) has the molecular formula C25H25BrN4 and a molecular weight of 461.41 g/mol. Its IUPAC name is 2-[4-(bromomethyl)-2-pyridinyl]-4-methylpyridine;2-(4-ethyl-2-pyridinyl)-4-methylpyridine.

Molecular Properties

Compound Name2-[4-(bromomethyl)-2-pyridinyl]-4-methylpyridine;2-(4-ethyl-2-pyridinyl)-4-methylpyridine
PubChem CID159642899
Molecular FormulaC25H25BrN4
Molecular Weight461.41 g/mol
Exact Mass460.13
IUPAC Name2-[4-(bromomethyl)-2-pyridinyl]-4-methylpyridine;2-(4-ethyl-2-pyridinyl)-4-methylpyridine
SMILESCCc1ccnc(-c2cc(C)ccn2)c1.Cc1ccnc(-c2cc(CBr)ccn2)c1
InChIInChI=1S/C13H14N2.C12H11BrN2/c1-3-11-5-7-15-13(9-11)12-8-10(2)4-6-14-12;1-9-2-4-14-11(6-9)12-7-10(8-13)3-5-15-12/h4-9H,3H2,1-2H3;2-7H,8H2,1H3
InChIKeyMQOSPPRSRMJNDH-UHFFFAOYSA-N
XLogP6.36
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.41
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(bromomethyl)-2-pyridinyl]-4-methylpyridine;2-(4-ethyl-2-pyridinyl)-4-methylpyridine?
The IUPAC name of 2-[4-(bromomethyl)-2-pyridinyl]-4-methylpyridine;2-(4-ethyl-2-pyridinyl)-4-methylpyridine (CID 159642899) is 2-[4-(bromomethyl)-2-pyridinyl]-4-methylpyridine;2-(4-ethyl-2-pyridinyl)-4-methylpyridine.
What is the SMILES notation for 2-[4-(bromomethyl)-2-pyridinyl]-4-methylpyridine;2-(4-ethyl-2-pyridinyl)-4-methylpyridine?
The canonical SMILES for 2-[4-(bromomethyl)-2-pyridinyl]-4-methylpyridine;2-(4-ethyl-2-pyridinyl)-4-methylpyridine is CCc1ccnc(-c2cc(C)ccn2)c1.Cc1ccnc(-c2cc(CBr)ccn2)c1.
What is the InChIKey of 2-[4-(bromomethyl)-2-pyridinyl]-4-methylpyridine;2-(4-ethyl-2-pyridinyl)-4-methylpyridine?
The InChIKey is MQOSPPRSRMJNDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2.C12H11BrN2/c1-3-11-5-7-15-13(9-11)12-8-10(2)4-6-14-12;1-9-2-4-14-11(6-9)12-7-10(8-13)3-5-15-12/h4-9H,3H2,1-2H3;2-7H,8H2,1H3.
What are the key properties of 2-[4-(bromomethyl)-2-pyridinyl]-4-methylpyridine;2-(4-ethyl-2-pyridinyl)-4-methylpyridine?
2-[4-(bromomethyl)-2-pyridinyl]-4-methylpyridine;2-(4-ethyl-2-pyridinyl)-4-methylpyridine has a molecular weight of 461.41 g/mol, XLogP of 6.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(bromomethyl)-2-pyridinyl]-4-methylpyridine;2-(4-ethyl-2-pyridinyl)-4-methylpyridine is sourced from PubChem (CID 159642899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).