2-[(5-bromopyrimidin-2-yl)oxymethyl]-4-butoxy-3-methylquinoline

C19H20BrN3O2 — CID 70839521

IUPAC2-[(5-bromopyrimidin-2-yl)oxymethyl]-4-butoxy-3-methylquinoline
SMILESCCCCOc1c(C)c(COc2ncc(Br)cn2)nc2ccccc12
InChIInChI=1S/C19H20BrN3O2/c1-3-4-9-24-18-13(2)17(23-16-8-6-5-7-15(16)18)12-25-19-21-10-14(20)11-22-19/h5-8,10-11H,3-4,9,12H2,1-2H3
InChIKeyGOXLOYNFKKAQHM-UHFFFAOYSA-N
MW402.29 g/mol
LogP4.85
Rot. Bonds7

About 2-[(5-bromopyrimidin-2-yl)oxymethyl]-4-butoxy-3-methylquinoline

2-[(5-bromopyrimidin-2-yl)oxymethyl]-4-butoxy-3-methylquinoline (PubChem CID 70839521) has the molecular formula C19H20BrN3O2 and a molecular weight of 402.29 g/mol. Its IUPAC name is 2-[(5-bromopyrimidin-2-yl)oxymethyl]-4-butoxy-3-methylquinoline.

Molecular Properties

Compound Name2-[(5-bromopyrimidin-2-yl)oxymethyl]-4-butoxy-3-methylquinoline
PubChem CID70839521
Molecular FormulaC19H20BrN3O2
Molecular Weight402.29 g/mol
Exact Mass401.07
IUPAC Name2-[(5-bromopyrimidin-2-yl)oxymethyl]-4-butoxy-3-methylquinoline
SMILESCCCCOc1c(C)c(COc2ncc(Br)cn2)nc2ccccc12
InChIInChI=1S/C19H20BrN3O2/c1-3-4-9-24-18-13(2)17(23-16-8-6-5-7-15(16)18)12-25-19-21-10-14(20)11-22-19/h5-8,10-11H,3-4,9,12H2,1-2H3
InChIKeyGOXLOYNFKKAQHM-UHFFFAOYSA-N
XLogP4.85
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.29
LogP ≤ 54.85
H-Bond Donors ≤ 50
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-[(5-bromopyrimidin-2-yl)oxymethyl]-4-butoxy-3-methylquinoline?
The IUPAC name of 2-[(5-bromopyrimidin-2-yl)oxymethyl]-4-butoxy-3-methylquinoline (CID 70839521) is 2-[(5-bromopyrimidin-2-yl)oxymethyl]-4-butoxy-3-methylquinoline.
What is the SMILES notation for 2-[(5-bromopyrimidin-2-yl)oxymethyl]-4-butoxy-3-methylquinoline?
The canonical SMILES for 2-[(5-bromopyrimidin-2-yl)oxymethyl]-4-butoxy-3-methylquinoline is CCCCOc1c(C)c(COc2ncc(Br)cn2)nc2ccccc12.
What is the InChIKey of 2-[(5-bromopyrimidin-2-yl)oxymethyl]-4-butoxy-3-methylquinoline?
The InChIKey is GOXLOYNFKKAQHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3O2/c1-3-4-9-24-18-13(2)17(23-16-8-6-5-7-15(16)18)12-25-19-21-10-14(20)11-22-19/h5-8,10-11H,3-4,9,12H2,1-2H3.
What are the key properties of 2-[(5-bromopyrimidin-2-yl)oxymethyl]-4-butoxy-3-methylquinoline?
2-[(5-bromopyrimidin-2-yl)oxymethyl]-4-butoxy-3-methylquinoline has a molecular weight of 402.29 g/mol, XLogP of 4.85, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromopyrimidin-2-yl)oxymethyl]-4-butoxy-3-methylquinoline is sourced from PubChem (CID 70839521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).