2-[7-(4-chlorophenyl)sulfinylheptylsulfanyl]-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one

C23H26ClN3O2S2 — CID 18470140

IUPAC2-[7-(4-chlorophenyl)sulfinylheptylsulfanyl]-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(SCCCCCCCS(=O)c2ccc(Cl)cc2)ncc1Cc1cccnc1
InChIInChI=1S/C23H26ClN3O2S2/c24-20-8-10-21(11-9-20)31(29)14-5-3-1-2-4-13-30-23-26-17-19(22(28)27-23)15-18-7-6-12-25-16-18/h6-12,16-17H,1-5,13-15H2,(H,26,27,28)
InChIKeyBTKGBQMHXMXNLB-UHFFFAOYSA-N
MW476.07 g/mol
LogP5.26
Rot. Bonds12

About 2-[7-(4-chlorophenyl)sulfinylheptylsulfanyl]-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one

2-[7-(4-chlorophenyl)sulfinylheptylsulfanyl]-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one (PubChem CID 18470140) has the molecular formula C23H26ClN3O2S2 and a molecular weight of 476.07 g/mol. Its IUPAC name is 2-[7-(4-chlorophenyl)sulfinylheptylsulfanyl]-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[7-(4-chlorophenyl)sulfinylheptylsulfanyl]-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one
PubChem CID18470140
Molecular FormulaC23H26ClN3O2S2
Molecular Weight476.07 g/mol
Exact Mass475.12
IUPAC Name2-[7-(4-chlorophenyl)sulfinylheptylsulfanyl]-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(SCCCCCCCS(=O)c2ccc(Cl)cc2)ncc1Cc1cccnc1
InChIInChI=1S/C23H26ClN3O2S2/c24-20-8-10-21(11-9-20)31(29)14-5-3-1-2-4-13-30-23-26-17-19(22(28)27-23)15-18-7-6-12-25-16-18/h6-12,16-17H,1-5,13-15H2,(H,26,27,28)
InChIKeyBTKGBQMHXMXNLB-UHFFFAOYSA-N
XLogP5.26
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.07
LogP ≤ 55.26
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-(9-phenylnonylsulfanyl)-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one
CID 18470272
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CID 59900352
2-methylsulfanyl-5-(2-pyridin-3-ylethyl)-1H-pyrimidin-6-one
CID 13373518
5-[(1-benzyl-2-oxo-4-pyridinyl)methyl]-2-[8-(4-fluorophenyl)octylsulfanyl]-1H-pyrimidin-6-one
CID 18470459
3-[(2,5-dichlorophenyl)methyl]pyridine
CID 102311529
5-benzyl-2-methylsulfanyl-1H-pyrimidin-6-one
CID 11139002
3-hydroxy-5-(pyridin-3-ylmethyl)-1H-quinolin-2-one
CID 75201452
5-(pyridin-3-ylmethyl)-8H-1,8-phenanthrolin-7-one
CID 123768984
2-[4-(5-methyl-1H-imidazol-4-yl)butylamino]-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one
CID 14338593
3-(pyridin-3-ylmethyl)pyridine
CID 14762640
O-(pyridin-3-ylmethyl) N-(4-hexylsulfinylphenyl)carbamothioate
CID 54557615
6-(4-chlorophenyl)sulfinylhexan-2-amine
CID 64659612

Frequently Asked Questions

What is the IUPAC name of 2-[7-(4-chlorophenyl)sulfinylheptylsulfanyl]-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[7-(4-chlorophenyl)sulfinylheptylsulfanyl]-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one (CID 18470140) is 2-[7-(4-chlorophenyl)sulfinylheptylsulfanyl]-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[7-(4-chlorophenyl)sulfinylheptylsulfanyl]-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[7-(4-chlorophenyl)sulfinylheptylsulfanyl]-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one is O=c1[nH]c(SCCCCCCCS(=O)c2ccc(Cl)cc2)ncc1Cc1cccnc1.
What is the InChIKey of 2-[7-(4-chlorophenyl)sulfinylheptylsulfanyl]-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one?
The InChIKey is BTKGBQMHXMXNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O2S2/c24-20-8-10-21(11-9-20)31(29)14-5-3-1-2-4-13-30-23-26-17-19(22(28)27-23)15-18-7-6-12-25-16-18/h6-12,16-17H,1-5,13-15H2,(H,26,27,28).
What are the key properties of 2-[7-(4-chlorophenyl)sulfinylheptylsulfanyl]-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one?
2-[7-(4-chlorophenyl)sulfinylheptylsulfanyl]-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one has a molecular weight of 476.07 g/mol, XLogP of 5.26, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(4-chlorophenyl)sulfinylheptylsulfanyl]-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 18470140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).