5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-(4-chlorophenyl)-1H-pyrimidin-6-one

C23H23ClN4O2 — CID 92648941

IUPAC5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-(4-chlorophenyl)-1H-pyrimidin-6-one
SMILESO=C(Cc1cnc(-c2ccc(Cl)cc2)[nH]c1=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H23ClN4O2/c24-20-8-6-18(7-9-20)22-25-15-19(23(30)26-22)14-21(29)28-12-10-27(11-13-28)16-17-4-2-1-3-5-17/h1-9,15H,10-14,16H2,(H,25,26,30)
InChIKeyBVQLIGFRYWECDL-UHFFFAOYSA-N
MW422.92 g/mol
LogP2.98
Rot. Bonds5

About 5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-(4-chlorophenyl)-1H-pyrimidin-6-one

5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-(4-chlorophenyl)-1H-pyrimidin-6-one (PubChem CID 92648941) has the molecular formula C23H23ClN4O2 and a molecular weight of 422.92 g/mol. Its IUPAC name is 5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-(4-chlorophenyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-(4-chlorophenyl)-1H-pyrimidin-6-one
PubChem CID92648941
Molecular FormulaC23H23ClN4O2
Molecular Weight422.92 g/mol
Exact Mass422.15
IUPAC Name5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-(4-chlorophenyl)-1H-pyrimidin-6-one
SMILESO=C(Cc1cnc(-c2ccc(Cl)cc2)[nH]c1=O)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H23ClN4O2/c24-20-8-6-18(7-9-20)22-25-15-19(23(30)26-22)14-21(29)28-12-10-27(11-13-28)16-17-4-2-1-3-5-17/h1-9,15H,10-14,16H2,(H,25,26,30)
InChIKeyBVQLIGFRYWECDL-UHFFFAOYSA-N
XLogP2.98
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.92
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-(4-chlorophenyl)-1H-pyrimidin-6-one
CID 92648935
5-(4-benzylpiperazine-1-carbonyl)-2-phenyl-1H-pyrimidin-6-one
CID 92648682
1-(4-benzylpiperazin-1-yl)-2-(4-chloro-2-fluorophenyl)ethanone
CID 56921578
1-(4-benzylpiperazin-1-yl)-2-(5-chloro-1H-indol-3-yl)ethanone
CID 110411979
1-(4-benzylpiperazin-1-yl)-2-(4-fluorophenyl)ethanone
CID 21241521
1-(4-benzylpiperazin-1-yl)-2-(1-methylpyrrol-3-yl)ethanone
CID 110768949
6-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3-[4-[(2-chlorophenyl)methoxy]phenyl]-4H-1,2,4-triazin-5-one
CID 135868313
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-hydroxyphenyl)ethanone
CID 78806252
1-[4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazin-1-yl]-2-phenylethanone
CID 59140034
1,3-bis(4-benzylpiperazin-1-yl)propane-1,3-dione
CID 13023421
1-[4-[2-(4-chlorophenyl)-2-oxoethyl]piperazin-1-yl]-2-phenylethanone
CID 110358796
2-(4-chlorophenyl)-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 113074065

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-(4-chlorophenyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-(4-chlorophenyl)-1H-pyrimidin-6-one (CID 92648941) is 5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-(4-chlorophenyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-(4-chlorophenyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-(4-chlorophenyl)-1H-pyrimidin-6-one is O=C(Cc1cnc(-c2ccc(Cl)cc2)[nH]c1=O)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-(4-chlorophenyl)-1H-pyrimidin-6-one?
The InChIKey is BVQLIGFRYWECDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O2/c24-20-8-6-18(7-9-20)22-25-15-19(23(30)26-22)14-21(29)28-12-10-27(11-13-28)16-17-4-2-1-3-5-17/h1-9,15H,10-14,16H2,(H,25,26,30).
What are the key properties of 5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-(4-chlorophenyl)-1H-pyrimidin-6-one?
5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-(4-chlorophenyl)-1H-pyrimidin-6-one has a molecular weight of 422.92 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-(4-chlorophenyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 92648941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).