N-(3-imidazol-1-ylpropyl)-[1]benzofuro[3,2-d]pyrimidin-4-amine;hydrochloride

C16H16ClN5O — CID 6603365

IUPACN-(3-imidazol-1-ylpropyl)-[1]benzofuro[3,2-d]pyrimidin-4-amine;hydrochloride
SMILESCl.c1ccc2c(c1)oc1c(NCCCn3ccnc3)ncnc12
InChIInChI=1S/C16H15N5O.ClH/c1-2-5-13-12(4-1)14-15(22-13)16(20-10-19-14)18-6-3-8-21-9-7-17-11-21;/h1-2,4-5,7,9-11H,3,6,8H2,(H,18,19,20);1H
InChIKeyKJWBOLYTBMKEDI-UHFFFAOYSA-N
MW329.79 g/mol
LogP3.50
Rot. Bonds5

About N-(3-imidazol-1-ylpropyl)-[1]benzofuro[3,2-d]pyrimidin-4-amine;hydrochloride

N-(3-imidazol-1-ylpropyl)-[1]benzofuro[3,2-d]pyrimidin-4-amine;hydrochloride (PubChem CID 6603365) has the molecular formula C16H16ClN5O and a molecular weight of 329.79 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-[1]benzofuro[3,2-d]pyrimidin-4-amine;hydrochloride.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-[1]benzofuro[3,2-d]pyrimidin-4-amine;hydrochloride
PubChem CID6603365
Molecular FormulaC16H16ClN5O
Molecular Weight329.79 g/mol
Exact Mass329.10
IUPAC NameN-(3-imidazol-1-ylpropyl)-[1]benzofuro[3,2-d]pyrimidin-4-amine;hydrochloride
SMILESCl.c1ccc2c(c1)oc1c(NCCCn3ccnc3)ncnc12
InChIInChI=1S/C16H15N5O.ClH/c1-2-5-13-12(4-1)14-15(22-13)16(20-10-19-14)18-6-3-8-21-9-7-17-11-21;/h1-2,4-5,7,9-11H,3,6,8H2,(H,18,19,20);1H
InChIKeyKJWBOLYTBMKEDI-UHFFFAOYSA-N
XLogP3.50
TPSA68.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.79
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 N-(3-imidazol-1-ylpropyl)-[1]benzofuro[3,2-d]pyrimidin-4-amine;hydrochloride?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-[1]benzofuro[3,2-d]pyrimidin-4-amine;hydrochloride (CID 6603365) is N-(3-imidazol-1-ylpropyl)-[1]benzofuro[3,2-d]pyrimidin-4-amine;hydrochloride.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-[1]benzofuro[3,2-d]pyrimidin-4-amine;hydrochloride?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-[1]benzofuro[3,2-d]pyrimidin-4-amine;hydrochloride is Cl.c1ccc2c(c1)oc1c(NCCCn3ccnc3)ncnc12.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-[1]benzofuro[3,2-d]pyrimidin-4-amine;hydrochloride?
The InChIKey is KJWBOLYTBMKEDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O.ClH/c1-2-5-13-12(4-1)14-15(22-13)16(20-10-19-14)18-6-3-8-21-9-7-17-11-21;/h1-2,4-5,7,9-11H,3,6,8H2,(H,18,19,20);1H.
What are the key properties of N-(3-imidazol-1-ylpropyl)-[1]benzofuro[3,2-d]pyrimidin-4-amine;hydrochloride?
N-(3-imidazol-1-ylpropyl)-[1]benzofuro[3,2-d]pyrimidin-4-amine;hydrochloride has a molecular weight of 329.79 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-imidazol-1-ylpropyl)-[1]benzofuro[3,2-d]pyrimidin-4-amine;hydrochloride is sourced from PubChem (CID 6603365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).