3-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-(4-chlorophenyl)pyrimidin-4-one

C29H27ClN4O2 — CID 30935960

IUPAC3-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-(4-chlorophenyl)pyrimidin-4-one
SMILESO=C(Cn1cnc(-c2ccc(Cl)cc2)cc1=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C29H27ClN4O2/c30-25-13-11-22(12-14-25)26-19-27(35)34(21-31-26)20-28(36)32-15-17-33(18-16-32)29(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-14,19,21,29H,15-18,20H2
InChIKeyXKQGGHLIVFDYMI-UHFFFAOYSA-N
MW499.01 g/mol
LogP4.50
Rot. Bonds6

About 3-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-(4-chlorophenyl)pyrimidin-4-one

3-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-(4-chlorophenyl)pyrimidin-4-one (PubChem CID 30935960) has the molecular formula C29H27ClN4O2 and a molecular weight of 499.01 g/mol. Its IUPAC name is 3-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-(4-chlorophenyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-(4-chlorophenyl)pyrimidin-4-one
PubChem CID30935960
Molecular FormulaC29H27ClN4O2
Molecular Weight499.01 g/mol
Exact Mass498.18
IUPAC Name3-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-(4-chlorophenyl)pyrimidin-4-one
SMILESO=C(Cn1cnc(-c2ccc(Cl)cc2)cc1=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C29H27ClN4O2/c30-25-13-11-22(12-14-25)26-19-27(35)34(21-31-26)20-28(36)32-15-17-33(18-16-32)29(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-14,19,21,29H,15-18,20H2
InChIKeyXKQGGHLIVFDYMI-UHFFFAOYSA-N
XLogP4.50
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.01
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-(4-chlorophenyl)pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-ethylpyrimidin-4-one
CID 121064409
6-(4-chlorophenyl)-3-(2-morpholin-4-yl-2-oxoethyl)pyrimidin-4-one
CID 30935738
6-(4-chlorophenyl)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]pyrimidin-4-one
CID 30935730
2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-(4-fluorophenyl)pyridazin-3-one
CID 121051527
2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-(4-bromophenyl)pyridazin-3-one
CID 121051087
(4-benzhydrylpiperazin-1-yl)-[2-(4-chlorophenyl)-7-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-6-yl]methanone
CID 5010610
3-[2-[4-[6-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-2-oxoethyl]-6-phenylpyrimidin-4-one
CID 121107345
1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(N-phenylanilino)ethanone
CID 11634655
1-(4-benzhydrylpiperazin-1-yl)-2-(4-chloroanilino)ethanone
CID 23649221
N-benzyl-2-[4-(4-chlorophenyl)-6-oxopyrimidin-1-yl]-N-methylacetamide
CID 30936012
(1R,2R,6S,7R)-4-[2-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98182204
1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 120705343

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-(4-chlorophenyl)pyrimidin-4-one?
The IUPAC name of 3-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-(4-chlorophenyl)pyrimidin-4-one (CID 30935960) is 3-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-(4-chlorophenyl)pyrimidin-4-one.
What is the SMILES notation for 3-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-(4-chlorophenyl)pyrimidin-4-one?
The canonical SMILES for 3-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-(4-chlorophenyl)pyrimidin-4-one is O=C(Cn1cnc(-c2ccc(Cl)cc2)cc1=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 3-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-(4-chlorophenyl)pyrimidin-4-one?
The InChIKey is XKQGGHLIVFDYMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN4O2/c30-25-13-11-22(12-14-25)26-19-27(35)34(21-31-26)20-28(36)32-15-17-33(18-16-32)29(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-14,19,21,29H,15-18,20H2.
What are the key properties of 3-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-(4-chlorophenyl)pyrimidin-4-one?
3-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-(4-chlorophenyl)pyrimidin-4-one has a molecular weight of 499.01 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-(4-chlorophenyl)pyrimidin-4-one is sourced from PubChem (CID 30935960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).