5-[(4,6-dimethyl-3-pyridinyl)methyl]-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one

C26H33N3OS — CID 18470555

IUPAC5-[(4,6-dimethyl-3-pyridinyl)methyl]-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one
SMILESCc1cc(C)c(Cc2cnc(SCCCCCCCCc3ccccc3)[nH]c2=O)cn1
InChIInChI=1S/C26H33N3OS/c1-20-16-21(2)27-18-23(20)17-24-19-28-26(29-25(24)30)31-15-11-6-4-3-5-8-12-22-13-9-7-10-14-22/h7,9-10,13-14,16,18-19H,3-6,8,11-12,15,17H2,1-2H3,(H,28,29,30)
InChIKeyXYDRPXPZSHKCFL-UHFFFAOYSA-N
MW435.64 g/mol
LogP6.05
Rot. Bonds12

About 5-[(4,6-dimethyl-3-pyridinyl)methyl]-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one

5-[(4,6-dimethyl-3-pyridinyl)methyl]-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one (PubChem CID 18470555) has the molecular formula C26H33N3OS and a molecular weight of 435.64 g/mol. Its IUPAC name is 5-[(4,6-dimethyl-3-pyridinyl)methyl]-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[(4,6-dimethyl-3-pyridinyl)methyl]-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one
PubChem CID18470555
Molecular FormulaC26H33N3OS
Molecular Weight435.64 g/mol
Exact Mass435.23
IUPAC Name5-[(4,6-dimethyl-3-pyridinyl)methyl]-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one
SMILESCc1cc(C)c(Cc2cnc(SCCCCCCCCc3ccccc3)[nH]c2=O)cn1
InChIInChI=1S/C26H33N3OS/c1-20-16-21(2)27-18-23(20)17-24-19-28-26(29-25(24)30)31-15-11-6-4-3-5-8-12-22-13-9-7-10-14-22/h7,9-10,13-14,16,18-19H,3-6,8,11-12,15,17H2,1-2H3,(H,28,29,30)
InChIKeyXYDRPXPZSHKCFL-UHFFFAOYSA-N
XLogP6.05
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.64
LogP ≤ 56.05
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 5-[(4,6-dimethyl-3-pyridinyl)methyl]-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-[(4,6-dimethyl-3-pyridinyl)methyl]-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one (CID 18470555) is 5-[(4,6-dimethyl-3-pyridinyl)methyl]-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[(4,6-dimethyl-3-pyridinyl)methyl]-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-[(4,6-dimethyl-3-pyridinyl)methyl]-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one is Cc1cc(C)c(Cc2cnc(SCCCCCCCCc3ccccc3)[nH]c2=O)cn1.
What is the InChIKey of 5-[(4,6-dimethyl-3-pyridinyl)methyl]-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one?
The InChIKey is XYDRPXPZSHKCFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3OS/c1-20-16-21(2)27-18-23(20)17-24-19-28-26(29-25(24)30)31-15-11-6-4-3-5-8-12-22-13-9-7-10-14-22/h7,9-10,13-14,16,18-19H,3-6,8,11-12,15,17H2,1-2H3,(H,28,29,30).
What are the key properties of 5-[(4,6-dimethyl-3-pyridinyl)methyl]-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one?
5-[(4,6-dimethyl-3-pyridinyl)methyl]-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one has a molecular weight of 435.64 g/mol, XLogP of 6.05, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,6-dimethyl-3-pyridinyl)methyl]-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 18470555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).