2-phenyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]-[1]benzofuro[3,2-d]pyrimidine

C29H27N4O+ — CID 6238087

IUPAC2-phenyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]-[1]benzofuro[3,2-d]pyrimidine
SMILESC(=C/c1ccccc1)\C[NH+]1CCN(c2nc(-c3ccccc3)nc3c2oc2ccccc23)CC1
InChIInChI=1S/C29H26N4O/c1-3-10-22(11-4-1)12-9-17-32-18-20-33(21-19-32)29-27-26(24-15-7-8-16-25(24)34-27)30-28(31-29)23-13-5-2-6-14-23/h1-16H,17-21H2/p+1/b12-9+
InChIKeyNTVGQKFJFIZTBB-FMIVXFBMSA-O
MW447.56 g/mol
LogP4.46
Rot. Bonds5

About 2-phenyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]-[1]benzofuro[3,2-d]pyrimidine

2-phenyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 6238087) has the molecular formula C29H27N4O+ and a molecular weight of 447.56 g/mol. Its IUPAC name is 2-phenyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-phenyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]-[1]benzofuro[3,2-d]pyrimidine
PubChem CID6238087
Molecular FormulaC29H27N4O+
Molecular Weight447.56 g/mol
Exact Mass447.22
IUPAC Name2-phenyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]-[1]benzofuro[3,2-d]pyrimidine
SMILESC(=C/c1ccccc1)\C[NH+]1CCN(c2nc(-c3ccccc3)nc3c2oc2ccccc23)CC1
InChIInChI=1S/C29H26N4O/c1-3-10-22(11-4-1)12-9-17-32-18-20-33(21-19-32)29-27-26(24-15-7-8-16-25(24)34-27)30-28(31-29)23-13-5-2-6-14-23/h1-16H,17-21H2/p+1/b12-9+
InChIKeyNTVGQKFJFIZTBB-FMIVXFBMSA-O
XLogP4.46
TPSA46.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-phenyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[1]benzofuro[3,2-d]pyrimidine;hydrochloride
CID 52994809
4-[4-(2-chlorophenyl)piperazin-4-ium-1-yl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine chloride
CID 44662543
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-(4-chlorophenyl)piperazin-1-yl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine;hydrochloride
CID 52994815
2-ethyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[1]benzofuro[3,2-d]pyrimidine;hydrochloride
CID 52994802
4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 2005114
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
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-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 122489550
1-(2-chlorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium
CID 6938282
2-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 122628602

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 2-phenyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]-[1]benzofuro[3,2-d]pyrimidine (CID 6238087) is 2-phenyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 2-phenyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 2-phenyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]-[1]benzofuro[3,2-d]pyrimidine is C(=C/c1ccccc1)\C[NH+]1CCN(c2nc(-c3ccccc3)nc3c2oc2ccccc23)CC1.
What is the InChIKey of 2-phenyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is NTVGQKFJFIZTBB-FMIVXFBMSA-O. The full InChI is InChI=1S/C29H26N4O/c1-3-10-22(11-4-1)12-9-17-32-18-20-33(21-19-32)29-27-26(24-15-7-8-16-25(24)34-27)30-28(31-29)23-13-5-2-6-14-23/h1-16H,17-21H2/p+1/b12-9+.
What are the key properties of 2-phenyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]-[1]benzofuro[3,2-d]pyrimidine?
2-phenyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 447.56 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 6238087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).