2-[8-(4-chlorophenyl)octylsulfanyl]-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one

C24H28ClN3OS — CID 18470406

IUPAC2-[8-(4-chlorophenyl)octylsulfanyl]-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(SCCCCCCCCc2ccc(Cl)cc2)ncc1Cc1cccnc1
InChIInChI=1S/C24H28ClN3OS/c25-22-12-10-19(11-13-22)8-5-3-1-2-4-6-15-30-24-27-18-21(23(29)28-24)16-20-9-7-14-26-17-20/h7,9-14,17-18H,1-6,8,15-16H2,(H,27,28,29)
InChIKeyKTQONDHTICOQGE-UHFFFAOYSA-N
MW442.03 g/mol
LogP6.08
Rot. Bonds12

About 2-[8-(4-chlorophenyl)octylsulfanyl]-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one

2-[8-(4-chlorophenyl)octylsulfanyl]-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one (PubChem CID 18470406) has the molecular formula C24H28ClN3OS and a molecular weight of 442.03 g/mol. Its IUPAC name is 2-[8-(4-chlorophenyl)octylsulfanyl]-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[8-(4-chlorophenyl)octylsulfanyl]-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one
PubChem CID18470406
Molecular FormulaC24H28ClN3OS
Molecular Weight442.03 g/mol
Exact Mass441.16
IUPAC Name2-[8-(4-chlorophenyl)octylsulfanyl]-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(SCCCCCCCCc2ccc(Cl)cc2)ncc1Cc1cccnc1
InChIInChI=1S/C24H28ClN3OS/c25-22-12-10-19(11-13-22)8-5-3-1-2-4-6-15-30-24-27-18-21(23(29)28-24)16-20-9-7-14-26-17-20/h7,9-14,17-18H,1-6,8,15-16H2,(H,27,28,29)
InChIKeyKTQONDHTICOQGE-UHFFFAOYSA-N
XLogP6.08
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.03
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)octylsulfanyl]-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[8-(4-chlorophenyl)octylsulfanyl]-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one (CID 18470406) is 2-[8-(4-chlorophenyl)octylsulfanyl]-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[8-(4-chlorophenyl)octylsulfanyl]-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[8-(4-chlorophenyl)octylsulfanyl]-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one is O=c1[nH]c(SCCCCCCCCc2ccc(Cl)cc2)ncc1Cc1cccnc1.
What is the InChIKey of 2-[8-(4-chlorophenyl)octylsulfanyl]-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one?
The InChIKey is KTQONDHTICOQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3OS/c25-22-12-10-19(11-13-22)8-5-3-1-2-4-6-15-30-24-27-18-21(23(29)28-24)16-20-9-7-14-26-17-20/h7,9-14,17-18H,1-6,8,15-16H2,(H,27,28,29).
What are the key properties of 2-[8-(4-chlorophenyl)octylsulfanyl]-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one?
2-[8-(4-chlorophenyl)octylsulfanyl]-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one has a molecular weight of 442.03 g/mol, XLogP of 6.08, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(4-chlorophenyl)octylsulfanyl]-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 18470406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).