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

C18H23ClN4OS — CID 22944054

IUPAC2-[3-[4-(3-chloro-5-methylphenyl)piperazin-1-yl]propylsulfanyl]-1H-pyrimidin-6-one
SMILESCc1cc(Cl)cc(N2CCN(CCCSc3nccc(=O)[nH]3)CC2)c1
InChIInChI=1S/C18H23ClN4OS/c1-14-11-15(19)13-16(12-14)23-8-6-22(7-9-23)5-2-10-25-18-20-4-3-17(24)21-18/h3-4,11-13H,2,5-10H2,1H3,(H,20,21,24)
InChIKeyORPVXAYGFRCHAS-UHFFFAOYSA-N
MW378.93 g/mol
LogP3.04
Rot. Bonds6

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

2-[3-[4-(3-chloro-5-methylphenyl)piperazin-1-yl]propylsulfanyl]-1H-pyrimidin-6-one (PubChem CID 22944054) has the molecular formula C18H23ClN4OS and a molecular weight of 378.93 g/mol. Its IUPAC name is 2-[3-[4-(3-chloro-5-methylphenyl)piperazin-1-yl]propylsulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[3-[4-(3-chloro-5-methylphenyl)piperazin-1-yl]propylsulfanyl]-1H-pyrimidin-6-one
PubChem CID22944054
Molecular FormulaC18H23ClN4OS
Molecular Weight378.93 g/mol
Exact Mass378.13
IUPAC Name2-[3-[4-(3-chloro-5-methylphenyl)piperazin-1-yl]propylsulfanyl]-1H-pyrimidin-6-one
SMILESCc1cc(Cl)cc(N2CCN(CCCSc3nccc(=O)[nH]3)CC2)c1
InChIInChI=1S/C18H23ClN4OS/c1-14-11-15(19)13-16(12-14)23-8-6-22(7-9-23)5-2-10-25-18-20-4-3-17(24)21-18/h3-4,11-13H,2,5-10H2,1H3,(H,20,21,24)
InChIKeyORPVXAYGFRCHAS-UHFFFAOYSA-N
XLogP3.04
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.93
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[4-(3,5-dichlorophenyl)piperazin-1-yl]propylsulfanyl]-1H-pyrimidin-6-one
CID 22944048
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-[2-methyl-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]but-2-enyl]sulfanyl-1H-pyrimidin-6-one
CID 91456404
bis(2-[(E)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]but-2-enyl]sulfanyl-1H-pyrimidin-6-one);dihydrochloride
CID 173237359
2-[6-[diethoxy(methyl)silyl]hexylsulfanyl]-1H-pyrimidin-6-one
CID 169034634
2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 860054
2-(3-hydroxy-3-methylbutyl)sulfanyl-1H-pyrimidin-6-one
CID 79361889
1-(4-methylphenyl)-4-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperazine
CID 67871463
5-methyl-1-[4-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]butyl]pyrimidine-2,4-dione
CID 67374237
2-[(3-acetyl-5-chloro-2-hydroxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 43793884
2-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanyl-1H-pyrimidin-6-one
CID 9143622

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(3-chloro-5-methylphenyl)piperazin-1-yl]propylsulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[3-[4-(3-chloro-5-methylphenyl)piperazin-1-yl]propylsulfanyl]-1H-pyrimidin-6-one (CID 22944054) is 2-[3-[4-(3-chloro-5-methylphenyl)piperazin-1-yl]propylsulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[3-[4-(3-chloro-5-methylphenyl)piperazin-1-yl]propylsulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[3-[4-(3-chloro-5-methylphenyl)piperazin-1-yl]propylsulfanyl]-1H-pyrimidin-6-one is Cc1cc(Cl)cc(N2CCN(CCCSc3nccc(=O)[nH]3)CC2)c1.
What is the InChIKey of 2-[3-[4-(3-chloro-5-methylphenyl)piperazin-1-yl]propylsulfanyl]-1H-pyrimidin-6-one?
The InChIKey is ORPVXAYGFRCHAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4OS/c1-14-11-15(19)13-16(12-14)23-8-6-22(7-9-23)5-2-10-25-18-20-4-3-17(24)21-18/h3-4,11-13H,2,5-10H2,1H3,(H,20,21,24).
What are the key properties of 2-[3-[4-(3-chloro-5-methylphenyl)piperazin-1-yl]propylsulfanyl]-1H-pyrimidin-6-one?
2-[3-[4-(3-chloro-5-methylphenyl)piperazin-1-yl]propylsulfanyl]-1H-pyrimidin-6-one has a molecular weight of 378.93 g/mol, XLogP of 3.04, 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-chloro-5-methylphenyl)piperazin-1-yl]propylsulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 22944054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).