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

C17H14ClN3O2 — CID 44664781

IUPAC(4-hydroxyphenyl)-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)azanium chloride
SMILESCc1nc([NH2+]c2ccc(O)cc2)c2oc3ccccc3c2n1.[Cl-]
InChIInChI=1S/C17H13N3O2.ClH/c1-10-18-15-13-4-2-3-5-14(13)22-16(15)17(19-10)20-11-6-8-12(21)9-7-11;/h2-9,21H,1H3,(H,18,19,20);1H
InChIKeyFRBSFOLBIQEUHB-UHFFFAOYSA-N
MW327.77 g/mol
LogP-0.08
Rot. Bonds2

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

(4-hydroxyphenyl)-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)azanium chloride (PubChem CID 44664781) has the molecular formula C17H14ClN3O2 and a molecular weight of 327.77 g/mol. Its IUPAC name is (4-hydroxyphenyl)-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)azanium chloride.

Molecular Properties

Compound Name(4-hydroxyphenyl)-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)azanium chloride
PubChem CID44664781
Molecular FormulaC17H14ClN3O2
Molecular Weight327.77 g/mol
Exact Mass327.08
IUPAC Name(4-hydroxyphenyl)-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)azanium chloride
SMILESCc1nc([NH2+]c2ccc(O)cc2)c2oc3ccccc3c2n1.[Cl-]
InChIInChI=1S/C17H13N3O2.ClH/c1-10-18-15-13-4-2-3-5-14(13)22-16(15)17(19-10)20-11-6-8-12(21)9-7-11;/h2-9,21H,1H3,(H,18,19,20);1H
InChIKeyFRBSFOLBIQEUHB-UHFFFAOYSA-N
XLogP-0.08
TPSA75.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.77
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2-methyl-[1]benzofuro[3,2-d]pyrimidine
CID 603361
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
[3-(furan-2-yl)-4-phenylbutyl]-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)azanium chloride
CID 44661013
ethane;11-methyl-[1]benzofuro[3,2-b]quinoline
CID 143798134
N-ethyl-2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-amine;hydrochloride
CID 6603427
3-[(2-ethyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)azaniumyl]benzoate
CID 44664615
2-methyl-4-pyridin-3-yloxy-[1]benzofuro[3,2-d]pyrimidine
CID 22586514
diethyl-[3-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)oxy]propyl]azanium chloride
CID 44664696
[1]benzofuro[3,2-b]quinolin-11-amine
CID 143056669
2-methyl-[1]benzofuro[3,2-d]pyrimidin-3-ium-4-amine chloride
CID 135958604
(2R)-2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]butan-1-ol
CID 943812

Frequently Asked Questions

What is the IUPAC name of (4-hydroxyphenyl)-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)azanium chloride?
The IUPAC name of (4-hydroxyphenyl)-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)azanium chloride (CID 44664781) is (4-hydroxyphenyl)-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)azanium chloride.
What is the SMILES notation for (4-hydroxyphenyl)-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)azanium chloride?
The canonical SMILES for (4-hydroxyphenyl)-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)azanium chloride is Cc1nc([NH2+]c2ccc(O)cc2)c2oc3ccccc3c2n1.[Cl-].
What is the InChIKey of (4-hydroxyphenyl)-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)azanium chloride?
The InChIKey is FRBSFOLBIQEUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O2.ClH/c1-10-18-15-13-4-2-3-5-14(13)22-16(15)17(19-10)20-11-6-8-12(21)9-7-11;/h2-9,21H,1H3,(H,18,19,20);1H.
What are the key properties of (4-hydroxyphenyl)-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)azanium chloride?
(4-hydroxyphenyl)-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)azanium chloride has a molecular weight of 327.77 g/mol, XLogP of -0.08, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxyphenyl)-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)azanium chloride is sourced from PubChem (CID 44664781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).