5-benzyl-2-[8-(4-chlorophenyl)octylsulfanyl]-1-methylpyrimidin-4-one

C26H31ClN2OS — CID 18470189

IUPAC5-benzyl-2-[8-(4-chlorophenyl)octylsulfanyl]-1-methylpyrimidin-4-one
SMILESCn1cc(Cc2ccccc2)c(=O)nc1SCCCCCCCCc1ccc(Cl)cc1
InChIInChI=1S/C26H31ClN2OS/c1-29-20-23(19-22-12-8-6-9-13-22)25(30)28-26(29)31-18-10-5-3-2-4-7-11-21-14-16-24(27)17-15-21/h6,8-9,12-17,20H,2-5,7,10-11,18-19H2,1H3
InChIKeyKJFNDRCGCTUYEO-UHFFFAOYSA-N
MW455.07 g/mol
LogP6.70
Rot. Bonds12

About 5-benzyl-2-[8-(4-chlorophenyl)octylsulfanyl]-1-methylpyrimidin-4-one

5-benzyl-2-[8-(4-chlorophenyl)octylsulfanyl]-1-methylpyrimidin-4-one (PubChem CID 18470189) has the molecular formula C26H31ClN2OS and a molecular weight of 455.07 g/mol. Its IUPAC name is 5-benzyl-2-[8-(4-chlorophenyl)octylsulfanyl]-1-methylpyrimidin-4-one.

Molecular Properties

Compound Name5-benzyl-2-[8-(4-chlorophenyl)octylsulfanyl]-1-methylpyrimidin-4-one
PubChem CID18470189
Molecular FormulaC26H31ClN2OS
Molecular Weight455.07 g/mol
Exact Mass454.18
IUPAC Name5-benzyl-2-[8-(4-chlorophenyl)octylsulfanyl]-1-methylpyrimidin-4-one
SMILESCn1cc(Cc2ccccc2)c(=O)nc1SCCCCCCCCc1ccc(Cl)cc1
InChIInChI=1S/C26H31ClN2OS/c1-29-20-23(19-22-12-8-6-9-13-22)25(30)28-26(29)31-18-10-5-3-2-4-7-11-21-14-16-24(27)17-15-21/h6,8-9,12-17,20H,2-5,7,10-11,18-19H2,1H3
InChIKeyKJFNDRCGCTUYEO-UHFFFAOYSA-N
XLogP6.70
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.07
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[8-(4-Chloro-phenyl)-8-oxo-octylsulfanyl]-5-(1-methyl-2-oxo-1,2-dihydro-pyridin-4-ylmethyl)-1H-pyrimidin-4-one
CID 18470267
6-(4-chlorophenyl)-2,3-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 3682678
6-amino-2-[(4-chlorobenzyl)sulfanyl]-5-phenyl-4(3H)-pyrimidinone
CID 135431420
2H-1,3-Thiazin-4(3H)-one, 5,6-dihydro-6-(p-chlorophenyl)-5-ethyl-3-methyl-2-methylimino-, hydrobromide
CID 3057264
5-benzyl-2-[(4-chlorobenzyl)sulfanyl]-6-hydroxypyrimidin-4(3H)-one
CID 17019865
5-Benzyl-2-[(4-chlorophenyl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 135932459
5-(4-Chlorobenzyl)-2-methylthiopyrimid-4-one
CID 12945980
2-[5-[(4-Chlorophenyl)methyl]-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]acetic acid
CID 21936156
5-[(4-chlorophenyl)methyl]-2-[(4-fluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 21936194
Tert-butyl 2-[5-[(4-chlorophenyl)methyl]-2-[(4-fluorophenyl)methylsulfanyl]-4-oxopyrimidin-1-yl]acetate
CID 21936376
5-[(4-Chlorophenyl)methyl]-1-ethyl-2-[(4-fluorophenyl)methylsulfanyl]pyrimidin-4-one
CID 23395752
5-Benzyl-1-ethyl-2-[(4-fluorophenyl)methylsulfanyl]pyrimidin-4-one
CID 23395753

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-2-[8-(4-chlorophenyl)octylsulfanyl]-1-methylpyrimidin-4-one?
The IUPAC name of 5-benzyl-2-[8-(4-chlorophenyl)octylsulfanyl]-1-methylpyrimidin-4-one (CID 18470189) is 5-benzyl-2-[8-(4-chlorophenyl)octylsulfanyl]-1-methylpyrimidin-4-one.
What is the SMILES notation for 5-benzyl-2-[8-(4-chlorophenyl)octylsulfanyl]-1-methylpyrimidin-4-one?
The canonical SMILES for 5-benzyl-2-[8-(4-chlorophenyl)octylsulfanyl]-1-methylpyrimidin-4-one is Cn1cc(Cc2ccccc2)c(=O)nc1SCCCCCCCCc1ccc(Cl)cc1.
What is the InChIKey of 5-benzyl-2-[8-(4-chlorophenyl)octylsulfanyl]-1-methylpyrimidin-4-one?
The InChIKey is KJFNDRCGCTUYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN2OS/c1-29-20-23(19-22-12-8-6-9-13-22)25(30)28-26(29)31-18-10-5-3-2-4-7-11-21-14-16-24(27)17-15-21/h6,8-9,12-17,20H,2-5,7,10-11,18-19H2,1H3.
What are the key properties of 5-benzyl-2-[8-(4-chlorophenyl)octylsulfanyl]-1-methylpyrimidin-4-one?
5-benzyl-2-[8-(4-chlorophenyl)octylsulfanyl]-1-methylpyrimidin-4-one has a molecular weight of 455.07 g/mol, XLogP of 6.70, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-2-[8-(4-chlorophenyl)octylsulfanyl]-1-methylpyrimidin-4-one is sourced from PubChem (CID 18470189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).