2-[3-[4-(3,5-dichlorophenyl)piperazin-1-yl]propylsulfanyl]-1H-pyrimidin-6-one

C17H20Cl2N4OS — CID 22944048

IUPAC2-[3-[4-(3,5-dichlorophenyl)piperazin-1-yl]propylsulfanyl]-1H-pyrimidin-6-one
SMILESO=c1ccnc(SCCCN2CCN(c3cc(Cl)cc(Cl)c3)CC2)[nH]1
InChIInChI=1S/C17H20Cl2N4OS/c18-13-10-14(19)12-15(11-13)23-7-5-22(6-8-23)4-1-9-25-17-20-3-2-16(24)21-17/h2-3,10-12H,1,4-9H2,(H,20,21,24)
InChIKeyXSPZNHMCOBHAPU-UHFFFAOYSA-N
MW399.35 g/mol
LogP3.38
Rot. Bonds6

About 2-[3-[4-(3,5-dichlorophenyl)piperazin-1-yl]propylsulfanyl]-1H-pyrimidin-6-one

2-[3-[4-(3,5-dichlorophenyl)piperazin-1-yl]propylsulfanyl]-1H-pyrimidin-6-one (PubChem CID 22944048) has the molecular formula C17H20Cl2N4OS and a molecular weight of 399.35 g/mol. Its IUPAC name is 2-[3-[4-(3,5-dichlorophenyl)piperazin-1-yl]propylsulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[3-[4-(3,5-dichlorophenyl)piperazin-1-yl]propylsulfanyl]-1H-pyrimidin-6-one
PubChem CID22944048
Molecular FormulaC17H20Cl2N4OS
Molecular Weight399.35 g/mol
Exact Mass398.07
IUPAC Name2-[3-[4-(3,5-dichlorophenyl)piperazin-1-yl]propylsulfanyl]-1H-pyrimidin-6-one
SMILESO=c1ccnc(SCCCN2CCN(c3cc(Cl)cc(Cl)c3)CC2)[nH]1
InChIInChI=1S/C17H20Cl2N4OS/c18-13-10-14(19)12-15(11-13)23-7-5-22(6-8-23)4-1-9-25-17-20-3-2-16(24)21-17/h2-3,10-12H,1,4-9H2,(H,20,21,24)
InChIKeyXSPZNHMCOBHAPU-UHFFFAOYSA-N
XLogP3.38
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.35
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[3-[4-(3,5-dichlorophenyl)piperazin-1-yl]propylsulfanyl]-1H-pyrimidin-6-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

2-[3-[4-(3-chloro-5-methylphenyl)piperazin-1-yl]propylsulfanyl]-1H-pyrimidin-6-one
CID 22944054
4-methyl-2-[3-(4-phenylpiperazin-1-yl)propylsulfanyl]-1H-pyrimidin-6-one
CID 135985971
2-[4-[4-(3,5-dichlorophenyl)piperazin-1-yl]butyl]-1,2,4-triazine-3,5-dione
CID 139780419
2-[(4-chloro-2-pyridinyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 79244812
bis(2-[(E)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]but-2-enyl]sulfanyl-1H-pyrimidin-6-one);dihydrochloride
CID 173237359
2-[2-methyl-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]but-2-enyl]sulfanyl-1H-pyrimidin-6-one
CID 91456404
2-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanyl-1H-pyrimidin-6-one
CID 9143622
2-(3-hydroxy-3-methylbutyl)sulfanyl-1H-pyrimidin-6-one
CID 79361889
1-(6-fluoro-2-pyridinyl)-4-[3-(1H-imidazol-2-ylsulfanyl)propyl]piperazine
CID 71294293
2-[5-(propylamino)hexylsulfanyl]-1H-pyrimidin-6-one
CID 64611357
2-[2-(2-aminocyclopentyl)ethylsulfanyl]-1H-pyrimidin-6-one
CID 79573538
N-methyl-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 39759075

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(3,5-dichlorophenyl)piperazin-1-yl]propylsulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[3-[4-(3,5-dichlorophenyl)piperazin-1-yl]propylsulfanyl]-1H-pyrimidin-6-one (CID 22944048) is 2-[3-[4-(3,5-dichlorophenyl)piperazin-1-yl]propylsulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[3-[4-(3,5-dichlorophenyl)piperazin-1-yl]propylsulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[3-[4-(3,5-dichlorophenyl)piperazin-1-yl]propylsulfanyl]-1H-pyrimidin-6-one is O=c1ccnc(SCCCN2CCN(c3cc(Cl)cc(Cl)c3)CC2)[nH]1.
What is the InChIKey of 2-[3-[4-(3,5-dichlorophenyl)piperazin-1-yl]propylsulfanyl]-1H-pyrimidin-6-one?
The InChIKey is XSPZNHMCOBHAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20Cl2N4OS/c18-13-10-14(19)12-15(11-13)23-7-5-22(6-8-23)4-1-9-25-17-20-3-2-16(24)21-17/h2-3,10-12H,1,4-9H2,(H,20,21,24).
What are the key properties of 2-[3-[4-(3,5-dichlorophenyl)piperazin-1-yl]propylsulfanyl]-1H-pyrimidin-6-one?
2-[3-[4-(3,5-dichlorophenyl)piperazin-1-yl]propylsulfanyl]-1H-pyrimidin-6-one has a molecular weight of 399.35 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(3,5-dichlorophenyl)piperazin-1-yl]propylsulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 22944048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).