2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-5-[(1-methyl-2-oxo-4-pyridinyl)methyl]-1H-pyrimidin-6-one

C25H28ClN3O3S — CID 18470267

IUPAC2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-5-[(1-methyl-2-oxo-4-pyridinyl)methyl]-1H-pyrimidin-6-one
SMILESCn1ccc(Cc2cnc(SCCCCCCCC(=O)c3ccc(Cl)cc3)[nH]c2=O)cc1=O
InChIInChI=1S/C25H28ClN3O3S/c1-29-13-12-18(16-23(29)31)15-20-17-27-25(28-24(20)32)33-14-6-4-2-3-5-7-22(30)19-8-10-21(26)11-9-19/h8-13,16-17H,2-7,14-15H2,1H3,(H,27,28,32)
InChIKeyWFQWFYMRSSXQRP-UHFFFAOYSA-N
MW486.04 g/mol
LogP5.03
Rot. Bonds12

About 2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-5-[(1-methyl-2-oxo-4-pyridinyl)methyl]-1H-pyrimidin-6-one

2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-5-[(1-methyl-2-oxo-4-pyridinyl)methyl]-1H-pyrimidin-6-one (PubChem CID 18470267) has the molecular formula C25H28ClN3O3S and a molecular weight of 486.04 g/mol. Its IUPAC name is 2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-5-[(1-methyl-2-oxo-4-pyridinyl)methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-5-[(1-methyl-2-oxo-4-pyridinyl)methyl]-1H-pyrimidin-6-one
PubChem CID18470267
Molecular FormulaC25H28ClN3O3S
Molecular Weight486.04 g/mol
Exact Mass485.15
IUPAC Name2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-5-[(1-methyl-2-oxo-4-pyridinyl)methyl]-1H-pyrimidin-6-one
SMILESCn1ccc(Cc2cnc(SCCCCCCCC(=O)c3ccc(Cl)cc3)[nH]c2=O)cc1=O
InChIInChI=1S/C25H28ClN3O3S/c1-29-13-12-18(16-23(29)31)15-20-17-27-25(28-24(20)32)33-14-6-4-2-3-5-7-22(30)19-8-10-21(26)11-9-19/h8-13,16-17H,2-7,14-15H2,1H3,(H,27,28,32)
InChIKeyWFQWFYMRSSXQRP-UHFFFAOYSA-N
XLogP5.03
TPSA84.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.04
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-5-[(1-methyl-2-oxo-4-pyridinyl)methyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-5-[(1-methyl-2-oxo-4-pyridinyl)methyl]-1H-pyrimidin-6-one (CID 18470267) is 2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-5-[(1-methyl-2-oxo-4-pyridinyl)methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-5-[(1-methyl-2-oxo-4-pyridinyl)methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-5-[(1-methyl-2-oxo-4-pyridinyl)methyl]-1H-pyrimidin-6-one is Cn1ccc(Cc2cnc(SCCCCCCCC(=O)c3ccc(Cl)cc3)[nH]c2=O)cc1=O.
What is the InChIKey of 2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-5-[(1-methyl-2-oxo-4-pyridinyl)methyl]-1H-pyrimidin-6-one?
The InChIKey is WFQWFYMRSSXQRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3O3S/c1-29-13-12-18(16-23(29)31)15-20-17-27-25(28-24(20)32)33-14-6-4-2-3-5-7-22(30)19-8-10-21(26)11-9-19/h8-13,16-17H,2-7,14-15H2,1H3,(H,27,28,32).
What are the key properties of 2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-5-[(1-methyl-2-oxo-4-pyridinyl)methyl]-1H-pyrimidin-6-one?
2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-5-[(1-methyl-2-oxo-4-pyridinyl)methyl]-1H-pyrimidin-6-one has a molecular weight of 486.04 g/mol, XLogP of 5.03, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(4-chlorophenyl)-8-oxooctyl]sulfanyl-5-[(1-methyl-2-oxo-4-pyridinyl)methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 18470267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).