2-[[4-(4-acetylphenyl)piperazin-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one

C23H22N4O3 — CID 135735155

IUPAC2-[[4-(4-acetylphenyl)piperazin-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
SMILESCC(=O)c1ccc(N2CCN(Cc3nc4c(oc5ccccc54)c(=O)[nH]3)CC2)cc1
InChIInChI=1S/C23H22N4O3/c1-15(28)16-6-8-17(9-7-16)27-12-10-26(11-13-27)14-20-24-21-18-4-2-3-5-19(18)30-22(21)23(29)25-20/h2-9H,10-14H2,1H3,(H,24,25,29)
InChIKeySPFQWTMRHMRMAM-UHFFFAOYSA-N
MW402.45 g/mol
LogP3.19
Rot. Bonds4

About 2-[[4-(4-acetylphenyl)piperazin-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one

2-[[4-(4-acetylphenyl)piperazin-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one (PubChem CID 135735155) has the molecular formula C23H22N4O3 and a molecular weight of 402.45 g/mol. Its IUPAC name is 2-[[4-(4-acetylphenyl)piperazin-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[4-(4-acetylphenyl)piperazin-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
PubChem CID135735155
Molecular FormulaC23H22N4O3
Molecular Weight402.45 g/mol
Exact Mass402.17
IUPAC Name2-[[4-(4-acetylphenyl)piperazin-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
SMILESCC(=O)c1ccc(N2CCN(Cc3nc4c(oc5ccccc54)c(=O)[nH]3)CC2)cc1
InChIInChI=1S/C23H22N4O3/c1-15(28)16-6-8-17(9-7-16)27-12-10-26(11-13-27)14-20-24-21-18-4-2-3-5-19(18)30-22(21)23(29)25-20/h2-9H,10-14H2,1H3,(H,24,25,29)
InChIKeySPFQWTMRHMRMAM-UHFFFAOYSA-N
XLogP3.19
TPSA82.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

N,N-dimethyl-4-[(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]piperazine-1-carboxamide
CID 136797487
2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135905225
2-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 136705426
methyl 1-[(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]piperidine-4-carboxylate
CID 135735068
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-[[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135910016
2-[3-[4-(4-acetylphenyl)piperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one
CID 135739653
8-chloro-2-[(4-methylpiperazin-1-yl)methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135867984
8-bromo-2-(morpholin-4-ylmethyl)-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135867926
2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-3H-quinazolin-4-one
CID 135620645
1-[4-[4-[1-([1]benzofuro[3,2-d]pyrimidin-4-yl)piperidine-4-carbonyl]piperazin-1-yl]phenyl]ethanone
CID 46393062

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-acetylphenyl)piperazin-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[[4-(4-acetylphenyl)piperazin-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one (CID 135735155) is 2-[[4-(4-acetylphenyl)piperazin-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[4-(4-acetylphenyl)piperazin-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[[4-(4-acetylphenyl)piperazin-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one is CC(=O)c1ccc(N2CCN(Cc3nc4c(oc5ccccc54)c(=O)[nH]3)CC2)cc1.
What is the InChIKey of 2-[[4-(4-acetylphenyl)piperazin-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
The InChIKey is SPFQWTMRHMRMAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3/c1-15(28)16-6-8-17(9-7-16)27-12-10-26(11-13-27)14-20-24-21-18-4-2-3-5-19(18)30-22(21)23(29)25-20/h2-9H,10-14H2,1H3,(H,24,25,29).
What are the key properties of 2-[[4-(4-acetylphenyl)piperazin-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
2-[[4-(4-acetylphenyl)piperazin-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one has a molecular weight of 402.45 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-acetylphenyl)piperazin-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135735155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).