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

C25H31N3O2S — CID 18470163

IUPAC5-[(2-methoxy-4-pyridinyl)methyl]-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one
SMILESCOc1cc(Cc2cnc(SCCCCCCCCc3ccccc3)[nH]c2=O)ccn1
InChIInChI=1S/C25H31N3O2S/c1-30-23-18-21(14-15-26-23)17-22-19-27-25(28-24(22)29)31-16-10-5-3-2-4-7-11-20-12-8-6-9-13-20/h6,8-9,12-15,18-19H,2-5,7,10-11,16-17H2,1H3,(H,27,28,29)
InChIKeyKZWAQWJYGICLJS-UHFFFAOYSA-N
MW437.61 g/mol
LogP5.44
Rot. Bonds13

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

5-[(2-methoxy-4-pyridinyl)methyl]-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one (PubChem CID 18470163) has the molecular formula C25H31N3O2S and a molecular weight of 437.61 g/mol. Its IUPAC name is 5-[(2-methoxy-4-pyridinyl)methyl]-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[(2-methoxy-4-pyridinyl)methyl]-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one
PubChem CID18470163
Molecular FormulaC25H31N3O2S
Molecular Weight437.61 g/mol
Exact Mass437.21
IUPAC Name5-[(2-methoxy-4-pyridinyl)methyl]-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one
SMILESCOc1cc(Cc2cnc(SCCCCCCCCc3ccccc3)[nH]c2=O)ccn1
InChIInChI=1S/C25H31N3O2S/c1-30-23-18-21(14-15-26-23)17-22-19-27-25(28-24(22)29)31-16-10-5-3-2-4-7-11-20-12-8-6-9-13-20/h6,8-9,12-15,18-19H,2-5,7,10-11,16-17H2,1H3,(H,27,28,29)
InChIKeyKZWAQWJYGICLJS-UHFFFAOYSA-N
XLogP5.44
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.61
LogP ≤ 55.44
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 5-[(2-methoxy-4-pyridinyl)methyl]-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-[(2-methoxy-4-pyridinyl)methyl]-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one (CID 18470163) is 5-[(2-methoxy-4-pyridinyl)methyl]-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[(2-methoxy-4-pyridinyl)methyl]-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-[(2-methoxy-4-pyridinyl)methyl]-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one is COc1cc(Cc2cnc(SCCCCCCCCc3ccccc3)[nH]c2=O)ccn1.
What is the InChIKey of 5-[(2-methoxy-4-pyridinyl)methyl]-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one?
The InChIKey is KZWAQWJYGICLJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O2S/c1-30-23-18-21(14-15-26-23)17-22-19-27-25(28-24(22)29)31-16-10-5-3-2-4-7-11-20-12-8-6-9-13-20/h6,8-9,12-15,18-19H,2-5,7,10-11,16-17H2,1H3,(H,27,28,29).
What are the key properties of 5-[(2-methoxy-4-pyridinyl)methyl]-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one?
5-[(2-methoxy-4-pyridinyl)methyl]-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one has a molecular weight of 437.61 g/mol, XLogP of 5.44, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methoxy-4-pyridinyl)methyl]-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 18470163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).