2-[6-[(4-chlorophenyl)methoxy]hexylsulfanyl]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one

C24H28ClN3O2S — CID 18470400

IUPAC2-[6-[(4-chlorophenyl)methoxy]hexylsulfanyl]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one
SMILESCc1ccc(Cc2cnc(SCCCCCCOCc3ccc(Cl)cc3)[nH]c2=O)cn1
InChIInChI=1S/C24H28ClN3O2S/c1-18-6-7-20(15-26-18)14-21-16-27-24(28-23(21)29)31-13-5-3-2-4-12-30-17-19-8-10-22(25)11-9-19/h6-11,15-16H,2-5,12-14,17H2,1H3,(H,27,28,29)
InChIKeyAOENLWPQWKQWLB-UHFFFAOYSA-N
MW458.03 g/mol
LogP5.59
Rot. Bonds12

About 2-[6-[(4-chlorophenyl)methoxy]hexylsulfanyl]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one

2-[6-[(4-chlorophenyl)methoxy]hexylsulfanyl]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one (PubChem CID 18470400) has the molecular formula C24H28ClN3O2S and a molecular weight of 458.03 g/mol. Its IUPAC name is 2-[6-[(4-chlorophenyl)methoxy]hexylsulfanyl]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[6-[(4-chlorophenyl)methoxy]hexylsulfanyl]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one
PubChem CID18470400
Molecular FormulaC24H28ClN3O2S
Molecular Weight458.03 g/mol
Exact Mass457.16
IUPAC Name2-[6-[(4-chlorophenyl)methoxy]hexylsulfanyl]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one
SMILESCc1ccc(Cc2cnc(SCCCCCCOCc3ccc(Cl)cc3)[nH]c2=O)cn1
InChIInChI=1S/C24H28ClN3O2S/c1-18-6-7-20(15-26-18)14-21-16-27-24(28-23(21)29)31-13-5-3-2-4-12-30-17-19-8-10-22(25)11-9-19/h6-11,15-16H,2-5,12-14,17H2,1H3,(H,27,28,29)
InChIKeyAOENLWPQWKQWLB-UHFFFAOYSA-N
XLogP5.59
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.03
LogP ≤ 55.59
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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Frequently Asked Questions

What is the IUPAC name of 2-[6-[(4-chlorophenyl)methoxy]hexylsulfanyl]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[6-[(4-chlorophenyl)methoxy]hexylsulfanyl]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one (CID 18470400) is 2-[6-[(4-chlorophenyl)methoxy]hexylsulfanyl]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[6-[(4-chlorophenyl)methoxy]hexylsulfanyl]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[6-[(4-chlorophenyl)methoxy]hexylsulfanyl]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one is Cc1ccc(Cc2cnc(SCCCCCCOCc3ccc(Cl)cc3)[nH]c2=O)cn1.
What is the InChIKey of 2-[6-[(4-chlorophenyl)methoxy]hexylsulfanyl]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one?
The InChIKey is AOENLWPQWKQWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O2S/c1-18-6-7-20(15-26-18)14-21-16-27-24(28-23(21)29)31-13-5-3-2-4-12-30-17-19-8-10-22(25)11-9-19/h6-11,15-16H,2-5,12-14,17H2,1H3,(H,27,28,29).
What are the key properties of 2-[6-[(4-chlorophenyl)methoxy]hexylsulfanyl]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one?
2-[6-[(4-chlorophenyl)methoxy]hexylsulfanyl]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one has a molecular weight of 458.03 g/mol, XLogP of 5.59, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(4-chlorophenyl)methoxy]hexylsulfanyl]-5-[(6-methyl-3-pyridinyl)methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 18470400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).