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

C22H19N5O — CID 4025230

IUPACN-(3-imidazol-1-ylpropyl)-2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-amine
SMILESc1ccc(-c2nc(NCCCn3ccnc3)c3oc4ccccc4c3n2)cc1
InChIInChI=1S/C22H19N5O/c1-2-7-16(8-3-1)21-25-19-17-9-4-5-10-18(17)28-20(19)22(26-21)24-11-6-13-27-14-12-23-15-27/h1-5,7-10,12,14-15H,6,11,13H2,(H,24,25,26)
InChIKeyZXPRMDFCJHQDNF-UHFFFAOYSA-N
MW369.43 g/mol
LogP4.74
Rot. Bonds6

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

N-(3-imidazol-1-ylpropyl)-2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-amine (PubChem CID 4025230) has the molecular formula C22H19N5O and a molecular weight of 369.43 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-amine
PubChem CID4025230
Molecular FormulaC22H19N5O
Molecular Weight369.43 g/mol
Exact Mass369.16
IUPAC NameN-(3-imidazol-1-ylpropyl)-2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-amine
SMILESc1ccc(-c2nc(NCCCn3ccnc3)c3oc4ccccc4c3n2)cc1
InChIInChI=1S/C22H19N5O/c1-2-7-16(8-3-1)21-25-19-17-9-4-5-10-18(17)28-20(19)22(26-21)24-11-6-13-27-14-12-23-15-27/h1-5,7-10,12,14-15H,6,11,13H2,(H,24,25,26)
InChIKeyZXPRMDFCJHQDNF-UHFFFAOYSA-N
XLogP4.74
TPSA68.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 54.74
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)-2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-amine?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-amine (CID 4025230) is N-(3-imidazol-1-ylpropyl)-2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-amine?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-amine is c1ccc(-c2nc(NCCCn3ccnc3)c3oc4ccccc4c3n2)cc1.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-amine?
The InChIKey is ZXPRMDFCJHQDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O/c1-2-7-16(8-3-1)21-25-19-17-9-4-5-10-18(17)28-20(19)22(26-21)24-11-6-13-27-14-12-23-15-27/h1-5,7-10,12,14-15H,6,11,13H2,(H,24,25,26).
What are the key properties of N-(3-imidazol-1-ylpropyl)-2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-amine?
N-(3-imidazol-1-ylpropyl)-2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-amine has a molecular weight of 369.43 g/mol, XLogP of 4.74, 6 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)-2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 4025230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).