2-ethyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[1]benzofuro[3,2-d]pyrimidine;hydrochloride

C25H27ClN4O — CID 52994802

IUPAC2-ethyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[1]benzofuro[3,2-d]pyrimidine;hydrochloride
SMILESCCc1nc(N2CCN(C/C=C/c3ccccc3)CC2)c2oc3ccccc3c2n1.Cl
InChIInChI=1S/C25H26N4O.ClH/c1-2-22-26-23-20-12-6-7-13-21(20)30-24(23)25(27-22)29-17-15-28(16-18-29)14-8-11-19-9-4-3-5-10-19;/h3-13H,2,14-18H2,1H3;1H/b11-8+;
InChIKeyOBWNJYMJMHKVER-YGCVIUNWSA-N
MW434.97 g/mol
LogP5.20
Rot. Bonds5

About 2-ethyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[1]benzofuro[3,2-d]pyrimidine;hydrochloride

2-ethyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[1]benzofuro[3,2-d]pyrimidine;hydrochloride (PubChem CID 52994802) has the molecular formula C25H27ClN4O and a molecular weight of 434.97 g/mol. Its IUPAC name is 2-ethyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[1]benzofuro[3,2-d]pyrimidine;hydrochloride.

Molecular Properties

Compound Name2-ethyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[1]benzofuro[3,2-d]pyrimidine;hydrochloride
PubChem CID52994802
Molecular FormulaC25H27ClN4O
Molecular Weight434.97 g/mol
Exact Mass434.19
IUPAC Name2-ethyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[1]benzofuro[3,2-d]pyrimidine;hydrochloride
SMILESCCc1nc(N2CCN(C/C=C/c3ccccc3)CC2)c2oc3ccccc3c2n1.Cl
InChIInChI=1S/C25H26N4O.ClH/c1-2-22-26-23-20-12-6-7-13-21(20)30-24(23)25(27-22)29-17-15-28(16-18-29)14-8-11-19-9-4-3-5-10-19;/h3-13H,2,14-18H2,1H3;1H/b11-8+;
InChIKeyOBWNJYMJMHKVER-YGCVIUNWSA-N
XLogP5.20
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.97
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[1]benzofuro[3,2-d]pyrimidine;hydrochloride?
The IUPAC name of 2-ethyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[1]benzofuro[3,2-d]pyrimidine;hydrochloride (CID 52994802) is 2-ethyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[1]benzofuro[3,2-d]pyrimidine;hydrochloride.
What is the SMILES notation for 2-ethyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[1]benzofuro[3,2-d]pyrimidine;hydrochloride?
The canonical SMILES for 2-ethyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[1]benzofuro[3,2-d]pyrimidine;hydrochloride is CCc1nc(N2CCN(C/C=C/c3ccccc3)CC2)c2oc3ccccc3c2n1.Cl.
What is the InChIKey of 2-ethyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[1]benzofuro[3,2-d]pyrimidine;hydrochloride?
The InChIKey is OBWNJYMJMHKVER-YGCVIUNWSA-N. The full InChI is InChI=1S/C25H26N4O.ClH/c1-2-22-26-23-20-12-6-7-13-21(20)30-24(23)25(27-22)29-17-15-28(16-18-29)14-8-11-19-9-4-3-5-10-19;/h3-13H,2,14-18H2,1H3;1H/b11-8+;.
What are the key properties of 2-ethyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[1]benzofuro[3,2-d]pyrimidine;hydrochloride?
2-ethyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[1]benzofuro[3,2-d]pyrimidine;hydrochloride has a molecular weight of 434.97 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[1]benzofuro[3,2-d]pyrimidine;hydrochloride is sourced from PubChem (CID 52994802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).