2-(8-phenyloctylsulfanyl)-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one

C24H29N3OS — CID 18470420

IUPAC2-(8-phenyloctylsulfanyl)-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(SCCCCCCCCc2ccccc2)ncc1Cc1cccnc1
InChIInChI=1S/C24H29N3OS/c28-23-22(17-21-14-10-15-25-18-21)19-26-24(27-23)29-16-9-4-2-1-3-6-11-20-12-7-5-8-13-20/h5,7-8,10,12-15,18-19H,1-4,6,9,11,16-17H2,(H,26,27,28)
InChIKeyASRVMSPZPXPLNR-UHFFFAOYSA-N
MW407.58 g/mol
LogP5.43
Rot. Bonds12

About 2-(8-phenyloctylsulfanyl)-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one

2-(8-phenyloctylsulfanyl)-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one (PubChem CID 18470420) has the molecular formula C24H29N3OS and a molecular weight of 407.58 g/mol. Its IUPAC name is 2-(8-phenyloctylsulfanyl)-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(8-phenyloctylsulfanyl)-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one
PubChem CID18470420
Molecular FormulaC24H29N3OS
Molecular Weight407.58 g/mol
Exact Mass407.20
IUPAC Name2-(8-phenyloctylsulfanyl)-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(SCCCCCCCCc2ccccc2)ncc1Cc1cccnc1
InChIInChI=1S/C24H29N3OS/c28-23-22(17-21-14-10-15-25-18-21)19-26-24(27-23)29-16-9-4-2-1-3-6-11-20-12-7-5-8-13-20/h5,7-8,10,12-15,18-19H,1-4,6,9,11,16-17H2,(H,26,27,28)
InChIKeyASRVMSPZPXPLNR-UHFFFAOYSA-N
XLogP5.43
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.58
LogP ≤ 55.43
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-phenyloctylsulfanyl)-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-(8-phenyloctylsulfanyl)-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one (CID 18470420) is 2-(8-phenyloctylsulfanyl)-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(8-phenyloctylsulfanyl)-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(8-phenyloctylsulfanyl)-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one is O=c1[nH]c(SCCCCCCCCc2ccccc2)ncc1Cc1cccnc1.
What is the InChIKey of 2-(8-phenyloctylsulfanyl)-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one?
The InChIKey is ASRVMSPZPXPLNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3OS/c28-23-22(17-21-14-10-15-25-18-21)19-26-24(27-23)29-16-9-4-2-1-3-6-11-20-12-7-5-8-13-20/h5,7-8,10,12-15,18-19H,1-4,6,9,11,16-17H2,(H,26,27,28).
What are the key properties of 2-(8-phenyloctylsulfanyl)-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one?
2-(8-phenyloctylsulfanyl)-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one has a molecular weight of 407.58 g/mol, XLogP of 5.43, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-phenyloctylsulfanyl)-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 18470420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).