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

C21H25N5O3 — CID 136705426

IUPAC2-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
SMILESO=C(CN1CCN(Cc2nc3c(oc4ccccc43)c(=O)[nH]2)CC1)N1CCCC1
InChIInChI=1S/C21H25N5O3/c27-18(26-7-3-4-8-26)14-25-11-9-24(10-12-25)13-17-22-19-15-5-1-2-6-16(15)29-20(19)21(28)23-17/h1-2,5-6H,3-4,7-14H2,(H,22,23,28)
InChIKeyHHKQUFFIJDBUIV-UHFFFAOYSA-N
MW395.46 g/mol
LogP1.41
Rot. Bonds4

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

2-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one (PubChem CID 136705426) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is 2-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
PubChem CID136705426
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC Name2-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
SMILESO=C(CN1CCN(Cc2nc3c(oc4ccccc43)c(=O)[nH]2)CC1)N1CCCC1
InChIInChI=1S/C21H25N5O3/c27-18(26-7-3-4-8-26)14-25-11-9-24(10-12-25)13-17-22-19-15-5-1-2-6-16(15)29-20(19)21(28)23-17/h1-2,5-6H,3-4,7-14H2,(H,22,23,28)
InChIKeyHHKQUFFIJDBUIV-UHFFFAOYSA-N
XLogP1.41
TPSA85.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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
methyl 1-[(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl]piperidine-4-carboxylate
CID 135735068
2-[[4-(4-acetylphenyl)piperazin-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135735155
2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135905225
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-(pyrrolidin-1-ylmethyl)-3H-quinazolin-4-one
CID 135612889
2-(1,2-benzoxazol-3-yl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone
CID 46612809
2-(piperidin-1-ylmethyl)-3H-quinazolin-4-one
CID 135420435
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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one (CID 136705426) is 2-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one is O=C(CN1CCN(Cc2nc3c(oc4ccccc43)c(=O)[nH]2)CC1)N1CCCC1.
What is the InChIKey of 2-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
The InChIKey is HHKQUFFIJDBUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3/c27-18(26-7-3-4-8-26)14-25-11-9-24(10-12-25)13-17-22-19-15-5-1-2-6-16(15)29-20(19)21(28)23-17/h1-2,5-6H,3-4,7-14H2,(H,22,23,28).
What are the key properties of 2-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
2-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one has a molecular weight of 395.46 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 136705426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).