N-[2-(1H-imidazol-5-yl)ethyl]-2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-amine;hydrochloride

C16H16ClN5O — CID 6602795

IUPACN-[2-(1H-imidazol-5-yl)ethyl]-2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-amine;hydrochloride
SMILESCc1nc(NCCc2cnc[nH]2)c2oc3ccccc3c2n1.Cl
InChIInChI=1S/C16H15N5O.ClH/c1-10-20-14-12-4-2-3-5-13(12)22-15(14)16(21-10)18-7-6-11-8-17-9-19-11;/h2-5,8-9H,6-7H2,1H3,(H,17,19)(H,18,20,21);1H
InChIKeyHBPKQWIWCIJZLR-UHFFFAOYSA-N
MW329.79 g/mol
LogP3.48
Rot. Bonds4

About N-[2-(1H-imidazol-5-yl)ethyl]-2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-amine;hydrochloride

N-[2-(1H-imidazol-5-yl)ethyl]-2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-amine;hydrochloride (PubChem CID 6602795) has the molecular formula C16H16ClN5O and a molecular weight of 329.79 g/mol. Its IUPAC name is N-[2-(1H-imidazol-5-yl)ethyl]-2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-amine;hydrochloride.

Molecular Properties

Compound NameN-[2-(1H-imidazol-5-yl)ethyl]-2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-amine;hydrochloride
PubChem CID6602795
Molecular FormulaC16H16ClN5O
Molecular Weight329.79 g/mol
Exact Mass329.10
IUPAC NameN-[2-(1H-imidazol-5-yl)ethyl]-2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-amine;hydrochloride
SMILESCc1nc(NCCc2cnc[nH]2)c2oc3ccccc3c2n1.Cl
InChIInChI=1S/C16H15N5O.ClH/c1-10-20-14-12-4-2-3-5-13(12)22-15(14)16(21-10)18-7-6-11-8-17-9-19-11;/h2-5,8-9H,6-7H2,1H3,(H,17,19)(H,18,20,21);1H
InChIKeyHBPKQWIWCIJZLR-UHFFFAOYSA-N
XLogP3.48
TPSA79.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.79
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-imidazol-5-yl)ethyl]-2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-amine;hydrochloride?
The IUPAC name of N-[2-(1H-imidazol-5-yl)ethyl]-2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-amine;hydrochloride (CID 6602795) is N-[2-(1H-imidazol-5-yl)ethyl]-2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-amine;hydrochloride.
What is the SMILES notation for N-[2-(1H-imidazol-5-yl)ethyl]-2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-amine;hydrochloride?
The canonical SMILES for N-[2-(1H-imidazol-5-yl)ethyl]-2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-amine;hydrochloride is Cc1nc(NCCc2cnc[nH]2)c2oc3ccccc3c2n1.Cl.
What is the InChIKey of N-[2-(1H-imidazol-5-yl)ethyl]-2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-amine;hydrochloride?
The InChIKey is HBPKQWIWCIJZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O.ClH/c1-10-20-14-12-4-2-3-5-13(12)22-15(14)16(21-10)18-7-6-11-8-17-9-19-11;/h2-5,8-9H,6-7H2,1H3,(H,17,19)(H,18,20,21);1H.
What are the key properties of N-[2-(1H-imidazol-5-yl)ethyl]-2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-amine;hydrochloride?
N-[2-(1H-imidazol-5-yl)ethyl]-2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-amine;hydrochloride has a molecular weight of 329.79 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-imidazol-5-yl)ethyl]-2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-amine;hydrochloride is sourced from PubChem (CID 6602795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).