2-[[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one

C23H26N4O3+2 — CID 135751025

IUPAC2-[[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(C[NH+]2CC[NH+](CCOc3ccccc3)CC2)nc2c1oc1ccccc12
InChIInChI=1S/C23H24N4O3/c28-23-22-21(18-8-4-5-9-19(18)30-22)24-20(25-23)16-27-12-10-26(11-13-27)14-15-29-17-6-2-1-3-7-17/h1-9H,10-16H2,(H,24,25,28)/p+2
InChIKeyLXASLNGKXIMYBM-UHFFFAOYSA-P
MW406.49 g/mol
LogP0.03
Rot. Bonds6

About 2-[[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one

2-[[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one (PubChem CID 135751025) has the molecular formula C23H26N4O3+2 and a molecular weight of 406.49 g/mol. Its IUPAC name is 2-[[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
PubChem CID135751025
Molecular FormulaC23H26N4O3+2
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC Name2-[[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c(C[NH+]2CC[NH+](CCOc3ccccc3)CC2)nc2c1oc1ccccc12
InChIInChI=1S/C23H24N4O3/c28-23-22-21(18-8-4-5-9-19(18)30-22)24-20(25-23)16-27-12-10-26(11-13-27)14-15-29-17-6-2-1-3-7-17/h1-9H,10-16H2,(H,24,25,28)/p+2
InChIKeyLXASLNGKXIMYBM-UHFFFAOYSA-P
XLogP0.03
TPSA77.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one with MolForge

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Related Compounds

2-[[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135751053
2-[[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135754008
8-methyl-2-(phenoxymethyl)-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 136629673
(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl-[(1S)-1-phenylethyl]azanium
CID 135734956
2-[(2,6-dimethylmorpholin-4-yl)methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135929486
2-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135734963
2-[[[(1S)-1-phenylethyl]amino]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135734957
2-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135751237
2-[[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135751423
2-[(4-chlorophenyl)sulfanylmethyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135734987
2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135905225
[(1R)-2-methyl-1-phenylpropyl]-[(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]azanium
CID 135751805

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one (CID 135751025) is 2-[[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one is O=c1[nH]c(C[NH+]2CC[NH+](CCOc3ccccc3)CC2)nc2c1oc1ccccc12.
What is the InChIKey of 2-[[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
The InChIKey is LXASLNGKXIMYBM-UHFFFAOYSA-P. The full InChI is InChI=1S/C23H24N4O3/c28-23-22-21(18-8-4-5-9-19(18)30-22)24-20(25-23)16-27-12-10-26(11-13-27)14-15-29-17-6-2-1-3-7-17/h1-9H,10-16H2,(H,24,25,28)/p+2.
What are the key properties of 2-[[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
2-[[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one has a molecular weight of 406.49 g/mol, XLogP of 0.03, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-phenoxyethyl)piperazine-1,4-diium-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135751025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).