4-[4-(2-chlorophenyl)piperazin-4-ium-1-yl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine chloride

C26H22Cl2N4O — CID 44662543

IUPAC4-[4-(2-chlorophenyl)piperazin-4-ium-1-yl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine chloride
SMILESClc1ccccc1[NH+]1CCN(c2nc(-c3ccccc3)nc3c2oc2ccccc23)CC1.[Cl-]
InChIInChI=1S/C26H21ClN4O.ClH/c27-20-11-5-6-12-21(20)30-14-16-31(17-15-30)26-24-23(19-10-4-7-13-22(19)32-24)28-25(29-26)18-8-2-1-3-9-18;/h1-13H,14-17H2;1H
InChIKeyOCPUCNUBDLZWQB-UHFFFAOYSA-N
MW477.40 g/mol
LogP1.74
Rot. Bonds3

About 4-[4-(2-chlorophenyl)piperazin-4-ium-1-yl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine chloride

4-[4-(2-chlorophenyl)piperazin-4-ium-1-yl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine chloride (PubChem CID 44662543) has the molecular formula C26H22Cl2N4O and a molecular weight of 477.40 g/mol. Its IUPAC name is 4-[4-(2-chlorophenyl)piperazin-4-ium-1-yl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine chloride.

Molecular Properties

Compound Name4-[4-(2-chlorophenyl)piperazin-4-ium-1-yl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine chloride
PubChem CID44662543
Molecular FormulaC26H22Cl2N4O
Molecular Weight477.40 g/mol
Exact Mass476.12
IUPAC Name4-[4-(2-chlorophenyl)piperazin-4-ium-1-yl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine chloride
SMILESClc1ccccc1[NH+]1CCN(c2nc(-c3ccccc3)nc3c2oc2ccccc23)CC1.[Cl-]
InChIInChI=1S/C26H21ClN4O.ClH/c27-20-11-5-6-12-21(20)30-14-16-31(17-15-30)26-24-23(19-10-4-7-13-22(19)32-24)28-25(29-26)18-8-2-1-3-9-18;/h1-13H,14-17H2;1H
InChIKeyOCPUCNUBDLZWQB-UHFFFAOYSA-N
XLogP1.74
TPSA46.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.40
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(2-chlorophenyl)piperazin-1-yl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 3317067
4-[4-(4-chlorophenyl)piperazin-1-yl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine;hydrochloride
CID 52994815
2-phenyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]-[1]benzofuro[3,2-d]pyrimidine
CID 6238087
4-(4-methylpiperidin-1-yl)-2-phenyl-[1]benzofuro[3,2-d]pyrimidine;hydrochloride
CID 52994852
4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 2005114
2-chloro-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine
CID 166124766
2-phenyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[1]benzofuro[3,2-d]pyrimidine;hydrochloride
CID 52994809
4-[4-(2-fluorophenyl)piperazin-4-ium-1-yl]-[1]benzofuro[3,2-d]pyrimidine
CID 4979349
2-(chloromethyl)-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine
CID 166124631
4-phenyl-2-[4-[4-[4-(4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)phenyl]phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 122489670
2-phenyl-4-[4-[4-[4-(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)phenyl]phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 122489508
2-phenyl-4-[4-[4-(4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 122489550

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-chlorophenyl)piperazin-4-ium-1-yl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine chloride?
The IUPAC name of 4-[4-(2-chlorophenyl)piperazin-4-ium-1-yl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine chloride (CID 44662543) is 4-[4-(2-chlorophenyl)piperazin-4-ium-1-yl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine chloride.
What is the SMILES notation for 4-[4-(2-chlorophenyl)piperazin-4-ium-1-yl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine chloride?
The canonical SMILES for 4-[4-(2-chlorophenyl)piperazin-4-ium-1-yl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine chloride is Clc1ccccc1[NH+]1CCN(c2nc(-c3ccccc3)nc3c2oc2ccccc23)CC1.[Cl-].
What is the InChIKey of 4-[4-(2-chlorophenyl)piperazin-4-ium-1-yl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine chloride?
The InChIKey is OCPUCNUBDLZWQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN4O.ClH/c27-20-11-5-6-12-21(20)30-14-16-31(17-15-30)26-24-23(19-10-4-7-13-22(19)32-24)28-25(29-26)18-8-2-1-3-9-18;/h1-13H,14-17H2;1H.
What are the key properties of 4-[4-(2-chlorophenyl)piperazin-4-ium-1-yl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine chloride?
4-[4-(2-chlorophenyl)piperazin-4-ium-1-yl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine chloride has a molecular weight of 477.40 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-chlorophenyl)piperazin-4-ium-1-yl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine chloride is sourced from PubChem (CID 44662543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).