1-(4-chlorophenyl)-8-[5-[(6-methyl-3-pyridinyl)methyl]pyrimidin-2-yl]sulfanyloctan-1-ol

C25H30ClN3OS — CID 54517865

IUPAC1-(4-chlorophenyl)-8-[5-[(6-methyl-3-pyridinyl)methyl]pyrimidin-2-yl]sulfanyloctan-1-ol
SMILESCc1ccc(Cc2cnc(SCCCCCCCC(O)c3ccc(Cl)cc3)nc2)cn1
InChIInChI=1S/C25H30ClN3OS/c1-19-8-9-20(16-27-19)15-21-17-28-25(29-18-21)31-14-6-4-2-3-5-7-24(30)22-10-12-23(26)13-11-22/h8-13,16-18,24,30H,2-7,14-15H2,1H3
InChIKeyYNQWLSNDNHXLDD-UHFFFAOYSA-N
MW456.06 g/mol
LogP6.59
Rot. Bonds12

About 1-(4-chlorophenyl)-8-[5-[(6-methyl-3-pyridinyl)methyl]pyrimidin-2-yl]sulfanyloctan-1-ol

1-(4-chlorophenyl)-8-[5-[(6-methyl-3-pyridinyl)methyl]pyrimidin-2-yl]sulfanyloctan-1-ol (PubChem CID 54517865) has the molecular formula C25H30ClN3OS and a molecular weight of 456.06 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-8-[5-[(6-methyl-3-pyridinyl)methyl]pyrimidin-2-yl]sulfanyloctan-1-ol.

Molecular Properties

Compound Name1-(4-chlorophenyl)-8-[5-[(6-methyl-3-pyridinyl)methyl]pyrimidin-2-yl]sulfanyloctan-1-ol
PubChem CID54517865
Molecular FormulaC25H30ClN3OS
Molecular Weight456.06 g/mol
Exact Mass455.18
IUPAC Name1-(4-chlorophenyl)-8-[5-[(6-methyl-3-pyridinyl)methyl]pyrimidin-2-yl]sulfanyloctan-1-ol
SMILESCc1ccc(Cc2cnc(SCCCCCCCC(O)c3ccc(Cl)cc3)nc2)cn1
InChIInChI=1S/C25H30ClN3OS/c1-19-8-9-20(16-27-19)15-21-17-28-25(29-18-21)31-14-6-4-2-3-5-7-24(30)22-10-12-23(26)13-11-22/h8-13,16-18,24,30H,2-7,14-15H2,1H3
InChIKeyYNQWLSNDNHXLDD-UHFFFAOYSA-N
XLogP6.59
TPSA58.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.06
LogP ≤ 56.59
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 1-(4-chlorophenyl)-8-[5-[(6-methyl-3-pyridinyl)methyl]pyrimidin-2-yl]sulfanyloctan-1-ol?
The IUPAC name of 1-(4-chlorophenyl)-8-[5-[(6-methyl-3-pyridinyl)methyl]pyrimidin-2-yl]sulfanyloctan-1-ol (CID 54517865) is 1-(4-chlorophenyl)-8-[5-[(6-methyl-3-pyridinyl)methyl]pyrimidin-2-yl]sulfanyloctan-1-ol.
What is the SMILES notation for 1-(4-chlorophenyl)-8-[5-[(6-methyl-3-pyridinyl)methyl]pyrimidin-2-yl]sulfanyloctan-1-ol?
The canonical SMILES for 1-(4-chlorophenyl)-8-[5-[(6-methyl-3-pyridinyl)methyl]pyrimidin-2-yl]sulfanyloctan-1-ol is Cc1ccc(Cc2cnc(SCCCCCCCC(O)c3ccc(Cl)cc3)nc2)cn1.
What is the InChIKey of 1-(4-chlorophenyl)-8-[5-[(6-methyl-3-pyridinyl)methyl]pyrimidin-2-yl]sulfanyloctan-1-ol?
The InChIKey is YNQWLSNDNHXLDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN3OS/c1-19-8-9-20(16-27-19)15-21-17-28-25(29-18-21)31-14-6-4-2-3-5-7-24(30)22-10-12-23(26)13-11-22/h8-13,16-18,24,30H,2-7,14-15H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-8-[5-[(6-methyl-3-pyridinyl)methyl]pyrimidin-2-yl]sulfanyloctan-1-ol?
1-(4-chlorophenyl)-8-[5-[(6-methyl-3-pyridinyl)methyl]pyrimidin-2-yl]sulfanyloctan-1-ol has a molecular weight of 456.06 g/mol, XLogP of 6.59, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-8-[5-[(6-methyl-3-pyridinyl)methyl]pyrimidin-2-yl]sulfanyloctan-1-ol is sourced from PubChem (CID 54517865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).