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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Related Compounds

4-butoxy-2-(3-butoxypropoxymethyl)-3-methylquinoline
CID 70884224
2-(heptoxymethyl)-3-methyl-4-phenylmethoxyquinoline
CID 59527122
2-[(3-bromophenoxy)methyl]-4-butoxy-6-fluoro-3-methylquinoline
CID 70839335
4-butoxy-3-methyl-2-[[5-(oxan-4-ylmethoxy)-3-pyridinyl]oxymethyl]quinoline
CID 70839607
4-butoxy-2-[[3-methoxy-5-(3-methyl-3-nitrosobutoxy)phenoxy]methyl]-3-methylquinoline
CID 89063758
5-[[2-[(4-butoxy-3-methylquinolin-2-yl)methoxy]-4-pyridinyl]oxy]pentan-2-one
CID 70839620
2-[(4-butoxy-3-methylquinolin-2-yl)methoxy]-1-piperidin-1-ylethanone
CID 70839407
(4-butoxy-3-methylquinolin-2-yl)methyl morpholine-4-carboxylate
CID 70839227
4-butoxy-3-methyl-2-[[2-(oxan-4-ylmethoxy)-4-pyridinyl]oxymethyl]quinoline
CID 70839489
4-butoxy-3-methyl-2-[[4-(oxan-4-ylmethoxymethyl)-2-pyridinyl]oxymethyl]quinoline
CID 70839324
(4-butoxy-3-methylquinolin-2-yl)methyl N-[2-(3,4-dichlorophenyl)ethyl]carbamate
CID 70839537
4-[1-[3-[(4-butoxy-3-methylquinolin-2-yl)methoxy]phenyl]piperidin-4-yl]oxy-2-methylbutan-2-ol
CID 70839437

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).