diethyl-[3-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)oxy]propyl]azanium chloride

C18H24ClN3O2 — CID 44664696

IUPACdiethyl-[3-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)oxy]propyl]azanium chloride
SMILESCC[NH+](CC)CCCOc1nc(C)nc2c1oc1ccccc12.[Cl-]
InChIInChI=1S/C18H23N3O2.ClH/c1-4-21(5-2)11-8-12-22-18-17-16(19-13(3)20-18)14-9-6-7-10-15(14)23-17;/h6-7,9-10H,4-5,8,11-12H2,1-3H3;1H
InChIKeyJCCLYEQVLYFXMQ-UHFFFAOYSA-N
MW349.86 g/mol
LogP-0.62
Rot. Bonds7

About diethyl-[3-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)oxy]propyl]azanium chloride

diethyl-[3-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)oxy]propyl]azanium chloride (PubChem CID 44664696) has the molecular formula C18H24ClN3O2 and a molecular weight of 349.86 g/mol. Its IUPAC name is diethyl-[3-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)oxy]propyl]azanium chloride.

Molecular Properties

Compound Namediethyl-[3-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)oxy]propyl]azanium chloride
PubChem CID44664696
Molecular FormulaC18H24ClN3O2
Molecular Weight349.86 g/mol
Exact Mass349.16
IUPAC Namediethyl-[3-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)oxy]propyl]azanium chloride
SMILESCC[NH+](CC)CCCOc1nc(C)nc2c1oc1ccccc12.[Cl-]
InChIInChI=1S/C18H23N3O2.ClH/c1-4-21(5-2)11-8-12-22-18-17-16(19-13(3)20-18)14-9-6-7-10-15(14)23-17;/h6-7,9-10H,4-5,8,11-12H2,1-3H3;1H
InChIKeyJCCLYEQVLYFXMQ-UHFFFAOYSA-N
XLogP-0.62
TPSA52.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.86
LogP ≤ 5-0.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-4-pyridin-3-yloxy-[1]benzofuro[3,2-d]pyrimidine
CID 22586514
dimethyl-[2-[(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)oxy]ethyl]azanium
CID 7112001
4-chloro-2-methyl-[1]benzofuro[3,2-d]pyrimidine
CID 603361
N-ethyl-2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-amine;hydrochloride
CID 6603427
2-methyl-N-(pyridin-2-ylmethyl)-[1]benzofuro[3,2-d]pyrimidin-4-amine
CID 2063127
N-butan-2-yl-2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-amine
CID 3980878
N-[(2R)-butan-2-yl]-2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-amine
CID 6546749
2-methyl-4-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 130266426
1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)ethanamine
CID 83850107
(4-hydroxyphenyl)-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)azanium chloride
CID 44664781
(2R)-2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]butan-1-ol
CID 943812
N-(4-ethoxyphenyl)-2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 2021080

Frequently Asked Questions

What is the IUPAC name of diethyl-[3-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)oxy]propyl]azanium chloride?
The IUPAC name of diethyl-[3-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)oxy]propyl]azanium chloride (CID 44664696) is diethyl-[3-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)oxy]propyl]azanium chloride.
What is the SMILES notation for diethyl-[3-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)oxy]propyl]azanium chloride?
The canonical SMILES for diethyl-[3-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)oxy]propyl]azanium chloride is CC[NH+](CC)CCCOc1nc(C)nc2c1oc1ccccc12.[Cl-].
What is the InChIKey of diethyl-[3-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)oxy]propyl]azanium chloride?
The InChIKey is JCCLYEQVLYFXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2.ClH/c1-4-21(5-2)11-8-12-22-18-17-16(19-13(3)20-18)14-9-6-7-10-15(14)23-17;/h6-7,9-10H,4-5,8,11-12H2,1-3H3;1H.
What are the key properties of diethyl-[3-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)oxy]propyl]azanium chloride?
diethyl-[3-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)oxy]propyl]azanium chloride has a molecular weight of 349.86 g/mol, XLogP of -0.62, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[3-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)oxy]propyl]azanium chloride is sourced from PubChem (CID 44664696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).