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

C26H22Cl2N4O — CID 52994815

IUPAC4-[4-(4-chlorophenyl)piperazin-1-yl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine;hydrochloride
SMILESCl.Clc1ccc(N2CCN(c3nc(-c4ccccc4)nc4c3oc3ccccc34)CC2)cc1
InChIInChI=1S/C26H21ClN4O.ClH/c27-19-10-12-20(13-11-19)30-14-16-31(17-15-30)26-24-23(21-8-4-5-9-22(21)32-24)28-25(29-26)18-6-2-1-3-7-18;/h1-13H,14-17H2;1H
InChIKeyRCKVOQKPMNYNMV-UHFFFAOYSA-N
MW477.40 g/mol
LogP6.44
Rot. Bonds3

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

4-[4-(4-chlorophenyl)piperazin-1-yl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine;hydrochloride (PubChem CID 52994815) has the molecular formula C26H22Cl2N4O and a molecular weight of 477.40 g/mol. Its IUPAC name is 4-[4-(4-chlorophenyl)piperazin-1-yl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine;hydrochloride.

Molecular Properties

Compound Name4-[4-(4-chlorophenyl)piperazin-1-yl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine;hydrochloride
PubChem CID52994815
Molecular FormulaC26H22Cl2N4O
Molecular Weight477.40 g/mol
Exact Mass476.12
IUPAC Name4-[4-(4-chlorophenyl)piperazin-1-yl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine;hydrochloride
SMILESCl.Clc1ccc(N2CCN(c3nc(-c4ccccc4)nc4c3oc3ccccc34)CC2)cc1
InChIInChI=1S/C26H21ClN4O.ClH/c27-19-10-12-20(13-11-19)30-14-16-31(17-15-30)26-24-23(21-8-4-5-9-22(21)32-24)28-25(29-26)18-6-2-1-3-7-18;/h1-13H,14-17H2;1H
InChIKeyRCKVOQKPMNYNMV-UHFFFAOYSA-N
XLogP6.44
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.40
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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-methylpiperidin-1-yl)-2-phenyl-[1]benzofuro[3,2-d]pyrimidine;hydrochloride
CID 52994852
4-[4-(2-chlorophenyl)piperazin-4-ium-1-yl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine chloride
CID 44662543
2-phenyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[1]benzofuro[3,2-d]pyrimidine;hydrochloride
CID 52994809
4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 2005114
2-phenyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]-[1]benzofuro[3,2-d]pyrimidine
CID 6238087
2-chloro-4-pyrrolidin-1-yl-[1]benzofuro[3,2-d]pyrimidine
CID 166124766
2-ethyl-4-[4-(4-methylphenyl)piperazin-1-yl]-[1]benzofuro[3,2-d]pyrimidine
CID 3650028
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
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
[1-([1]benzofuro[3,2-d]pyrimidin-4-yl)piperidin-4-yl]-[4-(4-chlorophenyl)piperazin-1-yl]methanone
CID 50835137

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chlorophenyl)piperazin-1-yl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine;hydrochloride?
The IUPAC name of 4-[4-(4-chlorophenyl)piperazin-1-yl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine;hydrochloride (CID 52994815) is 4-[4-(4-chlorophenyl)piperazin-1-yl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine;hydrochloride.
What is the SMILES notation for 4-[4-(4-chlorophenyl)piperazin-1-yl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine;hydrochloride?
The canonical SMILES for 4-[4-(4-chlorophenyl)piperazin-1-yl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine;hydrochloride is Cl.Clc1ccc(N2CCN(c3nc(-c4ccccc4)nc4c3oc3ccccc34)CC2)cc1.
What is the InChIKey of 4-[4-(4-chlorophenyl)piperazin-1-yl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine;hydrochloride?
The InChIKey is RCKVOQKPMNYNMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN4O.ClH/c27-19-10-12-20(13-11-19)30-14-16-31(17-15-30)26-24-23(21-8-4-5-9-22(21)32-24)28-25(29-26)18-6-2-1-3-7-18;/h1-13H,14-17H2;1H.
What are the key properties of 4-[4-(4-chlorophenyl)piperazin-1-yl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine;hydrochloride?
4-[4-(4-chlorophenyl)piperazin-1-yl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine;hydrochloride has a molecular weight of 477.40 g/mol, XLogP of 6.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chlorophenyl)piperazin-1-yl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine;hydrochloride is sourced from PubChem (CID 52994815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).