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

C25H31N3OS — CID 18470595

IUPAC5-[(6-methyl-3-pyridinyl)methyl]-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one
SMILESCc1ccc(Cc2cnc(SCCCCCCCCc3ccccc3)[nH]c2=O)cn1
InChIInChI=1S/C25H31N3OS/c1-20-14-15-22(18-26-20)17-23-19-27-25(28-24(23)29)30-16-10-5-3-2-4-7-11-21-12-8-6-9-13-21/h6,8-9,12-15,18-19H,2-5,7,10-11,16-17H2,1H3,(H,27,28,29)
InChIKeyPMKKSYRAPLEREH-UHFFFAOYSA-N
MW421.61 g/mol
LogP5.74
Rot. Bonds12

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

5-[(6-methyl-3-pyridinyl)methyl]-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one (PubChem CID 18470595) has the molecular formula C25H31N3OS and a molecular weight of 421.61 g/mol. Its IUPAC name is 5-[(6-methyl-3-pyridinyl)methyl]-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[(6-methyl-3-pyridinyl)methyl]-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one
PubChem CID18470595
Molecular FormulaC25H31N3OS
Molecular Weight421.61 g/mol
Exact Mass421.22
IUPAC Name5-[(6-methyl-3-pyridinyl)methyl]-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one
SMILESCc1ccc(Cc2cnc(SCCCCCCCCc3ccccc3)[nH]c2=O)cn1
InChIInChI=1S/C25H31N3OS/c1-20-14-15-22(18-26-20)17-23-19-27-25(28-24(23)29)30-16-10-5-3-2-4-7-11-21-12-8-6-9-13-21/h6,8-9,12-15,18-19H,2-5,7,10-11,16-17H2,1H3,(H,27,28,29)
InChIKeyPMKKSYRAPLEREH-UHFFFAOYSA-N
XLogP5.74
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.61
LogP ≤ 55.74
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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Related Compounds

4-ethyl-5-methyl-2-(pyridin-2-ylmethylsulfanyl)-1H-pyrimidin-6-one
CID 135400715
4-methyl-2-(quinolin-8-ylmethylsulfanyl)-1H-pyrimidin-6-one
CID 135496702
4-methyl-2-[(6-methylquinolin-8-yl)methylsulfanyl]-1H-pyrimidin-6-one
CID 135520015
(2Z,5Z)-2-[(3-methylphenyl)imino]-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one
CID 135547125
2-[8-(4-Chloro-phenyl)-8-oxo-octylsulfanyl]-5-pyridin-3-ylmethyl-1H-pyrimidin-4-one
CID 18470089
2-[8-(3-Chloro-phenyl)-octylsulfanyl]-5-pyridin-3-ylmethyl-1H-pyrimidin-4-one
CID 18470125
5-(6-Methyl-pyridin-3-ylmethyl)-2-(7-phenyl-heptylsulfanyl)-1H-pyrimidin-4-one
CID 18470209
2-[9-(4-Chloro-phenyl)-9-oxo-nonylsulfanyl]-5-pyridin-3-ylmethyl-1H-pyrimidin-4-one
CID 18470258
2-(9-Phenyl-nonylsulfanyl)-5-pyridin-3-ylmethyl-1H-pyrimidin-4-one
CID 18470272
2-[7-(4-Chloro-phenylsulfanyl)-heptylsulfanyl]-5-pyridin-3-ylmethyl-1H-pyrimidin-4-one
CID 18470390
2-[8-(4-Chloro-phenyl)-octylsulfanyl]-5-pyridin-3-ylmethyl-1H-pyrimidin-4-one
CID 18470406
2-(8-Phenyl-octylsulfanyl)-5-pyridin-3-ylmethyl-1H-pyrimidin-4-one
CID 18470420

Frequently Asked Questions

What is the IUPAC name of 5-[(6-methyl-3-pyridinyl)methyl]-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-[(6-methyl-3-pyridinyl)methyl]-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one (CID 18470595) is 5-[(6-methyl-3-pyridinyl)methyl]-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[(6-methyl-3-pyridinyl)methyl]-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-[(6-methyl-3-pyridinyl)methyl]-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one is Cc1ccc(Cc2cnc(SCCCCCCCCc3ccccc3)[nH]c2=O)cn1.
What is the InChIKey of 5-[(6-methyl-3-pyridinyl)methyl]-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one?
The InChIKey is PMKKSYRAPLEREH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3OS/c1-20-14-15-22(18-26-20)17-23-19-27-25(28-24(23)29)30-16-10-5-3-2-4-7-11-21-12-8-6-9-13-21/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-[(6-methyl-3-pyridinyl)methyl]-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one?
5-[(6-methyl-3-pyridinyl)methyl]-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one has a molecular weight of 421.61 g/mol, XLogP of 5.74, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-methyl-3-pyridinyl)methyl]-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 18470595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).