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

C23H26ClN3OS2 — CID 18470390

IUPAC2-[7-(4-chlorophenyl)sulfanylheptylsulfanyl]-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(SCCCCCCCSc2ccc(Cl)cc2)ncc1Cc1cccnc1
InChIInChI=1S/C23H26ClN3OS2/c24-20-8-10-21(11-9-20)29-13-4-2-1-3-5-14-30-23-26-17-19(22(28)27-23)15-18-7-6-12-25-16-18/h6-12,16-17H,1-5,13-15H2,(H,26,27,28)
InChIKeyKMPGQDSROONSKQ-UHFFFAOYSA-N
MW460.07 g/mol
LogP6.24
Rot. Bonds12

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

2-[7-(4-chlorophenyl)sulfanylheptylsulfanyl]-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one (PubChem CID 18470390) has the molecular formula C23H26ClN3OS2 and a molecular weight of 460.07 g/mol. Its IUPAC name is 2-[7-(4-chlorophenyl)sulfanylheptylsulfanyl]-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[7-(4-chlorophenyl)sulfanylheptylsulfanyl]-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one
PubChem CID18470390
Molecular FormulaC23H26ClN3OS2
Molecular Weight460.07 g/mol
Exact Mass459.12
IUPAC Name2-[7-(4-chlorophenyl)sulfanylheptylsulfanyl]-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(SCCCCCCCSc2ccc(Cl)cc2)ncc1Cc1cccnc1
InChIInChI=1S/C23H26ClN3OS2/c24-20-8-10-21(11-9-20)29-13-4-2-1-3-5-14-30-23-26-17-19(22(28)27-23)15-18-7-6-12-25-16-18/h6-12,16-17H,1-5,13-15H2,(H,26,27,28)
InChIKeyKMPGQDSROONSKQ-UHFFFAOYSA-N
XLogP6.24
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.07
LogP ≤ 56.24
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-[7-(4-chlorophenyl)sulfanylheptylsulfanyl]-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[7-(4-chlorophenyl)sulfanylheptylsulfanyl]-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one (CID 18470390) is 2-[7-(4-chlorophenyl)sulfanylheptylsulfanyl]-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[7-(4-chlorophenyl)sulfanylheptylsulfanyl]-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[7-(4-chlorophenyl)sulfanylheptylsulfanyl]-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one is O=c1[nH]c(SCCCCCCCSc2ccc(Cl)cc2)ncc1Cc1cccnc1.
What is the InChIKey of 2-[7-(4-chlorophenyl)sulfanylheptylsulfanyl]-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one?
The InChIKey is KMPGQDSROONSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3OS2/c24-20-8-10-21(11-9-20)29-13-4-2-1-3-5-14-30-23-26-17-19(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)sulfanylheptylsulfanyl]-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one?
2-[7-(4-chlorophenyl)sulfanylheptylsulfanyl]-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one has a molecular weight of 460.07 g/mol, XLogP of 6.24, 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)sulfanylheptylsulfanyl]-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 18470390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).