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

C18H20ClN5O — CID 6603227

IUPAC2-ethyl-N-(3-imidazol-1-ylpropyl)-[1]benzofuro[3,2-d]pyrimidin-4-amine;hydrochloride
SMILESCCc1nc(NCCCn2ccnc2)c2oc3ccccc3c2n1.Cl
InChIInChI=1S/C18H19N5O.ClH/c1-2-15-21-16-13-6-3-4-7-14(13)24-17(16)18(22-15)20-8-5-10-23-11-9-19-12-23;/h3-4,6-7,9,11-12H,2,5,8,10H2,1H3,(H,20,21,22);1H
InChIKeyMWVPSLLCWZLGCX-UHFFFAOYSA-N
MW357.85 g/mol
LogP4.06
Rot. Bonds6

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

2-ethyl-N-(3-imidazol-1-ylpropyl)-[1]benzofuro[3,2-d]pyrimidin-4-amine;hydrochloride (PubChem CID 6603227) has the molecular formula C18H20ClN5O and a molecular weight of 357.85 g/mol. Its IUPAC name is 2-ethyl-N-(3-imidazol-1-ylpropyl)-[1]benzofuro[3,2-d]pyrimidin-4-amine;hydrochloride.

Molecular Properties

Compound Name2-ethyl-N-(3-imidazol-1-ylpropyl)-[1]benzofuro[3,2-d]pyrimidin-4-amine;hydrochloride
PubChem CID6603227
Molecular FormulaC18H20ClN5O
Molecular Weight357.85 g/mol
Exact Mass357.14
IUPAC Name2-ethyl-N-(3-imidazol-1-ylpropyl)-[1]benzofuro[3,2-d]pyrimidin-4-amine;hydrochloride
SMILESCCc1nc(NCCCn2ccnc2)c2oc3ccccc3c2n1.Cl
InChIInChI=1S/C18H19N5O.ClH/c1-2-15-21-16-13-6-3-4-7-14(13)24-17(16)18(22-15)20-8-5-10-23-11-9-19-12-23;/h3-4,6-7,9,11-12H,2,5,8,10H2,1H3,(H,20,21,22);1H
InChIKeyMWVPSLLCWZLGCX-UHFFFAOYSA-N
XLogP4.06
TPSA68.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.85
LogP ≤ 54.06
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 2-ethyl-N-(3-imidazol-1-ylpropyl)-[1]benzofuro[3,2-d]pyrimidin-4-amine;hydrochloride?
The IUPAC name of 2-ethyl-N-(3-imidazol-1-ylpropyl)-[1]benzofuro[3,2-d]pyrimidin-4-amine;hydrochloride (CID 6603227) is 2-ethyl-N-(3-imidazol-1-ylpropyl)-[1]benzofuro[3,2-d]pyrimidin-4-amine;hydrochloride.
What is the SMILES notation for 2-ethyl-N-(3-imidazol-1-ylpropyl)-[1]benzofuro[3,2-d]pyrimidin-4-amine;hydrochloride?
The canonical SMILES for 2-ethyl-N-(3-imidazol-1-ylpropyl)-[1]benzofuro[3,2-d]pyrimidin-4-amine;hydrochloride is CCc1nc(NCCCn2ccnc2)c2oc3ccccc3c2n1.Cl.
What is the InChIKey of 2-ethyl-N-(3-imidazol-1-ylpropyl)-[1]benzofuro[3,2-d]pyrimidin-4-amine;hydrochloride?
The InChIKey is MWVPSLLCWZLGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O.ClH/c1-2-15-21-16-13-6-3-4-7-14(13)24-17(16)18(22-15)20-8-5-10-23-11-9-19-12-23;/h3-4,6-7,9,11-12H,2,5,8,10H2,1H3,(H,20,21,22);1H.
What are the key properties of 2-ethyl-N-(3-imidazol-1-ylpropyl)-[1]benzofuro[3,2-d]pyrimidin-4-amine;hydrochloride?
2-ethyl-N-(3-imidazol-1-ylpropyl)-[1]benzofuro[3,2-d]pyrimidin-4-amine;hydrochloride has a molecular weight of 357.85 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-(3-imidazol-1-ylpropyl)-[1]benzofuro[3,2-d]pyrimidin-4-amine;hydrochloride is sourced from PubChem (CID 6603227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).