2-(8-phenyloctylsulfanyl)-5-(pyridin-4-ylmethyl)-1H-pyrimidin-6-one

C24H29N3OS — CID 18470482

IUPAC2-(8-phenyloctylsulfanyl)-5-(pyridin-4-ylmethyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(SCCCCCCCCc2ccccc2)ncc1Cc1ccncc1
InChIInChI=1S/C24H29N3OS/c28-23-22(18-21-13-15-25-16-14-21)19-26-24(27-23)29-17-9-4-2-1-3-6-10-20-11-7-5-8-12-20/h5,7-8,11-16,19H,1-4,6,9-10,17-18H2,(H,26,27,28)
InChIKeyYECBGECXTSKSPT-UHFFFAOYSA-N
MW407.58 g/mol
LogP5.43
Rot. Bonds12

About 2-(8-phenyloctylsulfanyl)-5-(pyridin-4-ylmethyl)-1H-pyrimidin-6-one

2-(8-phenyloctylsulfanyl)-5-(pyridin-4-ylmethyl)-1H-pyrimidin-6-one (PubChem CID 18470482) has the molecular formula C24H29N3OS and a molecular weight of 407.58 g/mol. Its IUPAC name is 2-(8-phenyloctylsulfanyl)-5-(pyridin-4-ylmethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(8-phenyloctylsulfanyl)-5-(pyridin-4-ylmethyl)-1H-pyrimidin-6-one
PubChem CID18470482
Molecular FormulaC24H29N3OS
Molecular Weight407.58 g/mol
Exact Mass407.20
IUPAC Name2-(8-phenyloctylsulfanyl)-5-(pyridin-4-ylmethyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(SCCCCCCCCc2ccccc2)ncc1Cc1ccncc1
InChIInChI=1S/C24H29N3OS/c28-23-22(18-21-13-15-25-16-14-21)19-26-24(27-23)29-17-9-4-2-1-3-6-10-20-11-7-5-8-12-20/h5,7-8,11-16,19H,1-4,6,9-10,17-18H2,(H,26,27,28)
InChIKeyYECBGECXTSKSPT-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-4-ylmethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-(8-phenyloctylsulfanyl)-5-(pyridin-4-ylmethyl)-1H-pyrimidin-6-one (CID 18470482) is 2-(8-phenyloctylsulfanyl)-5-(pyridin-4-ylmethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(8-phenyloctylsulfanyl)-5-(pyridin-4-ylmethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(8-phenyloctylsulfanyl)-5-(pyridin-4-ylmethyl)-1H-pyrimidin-6-one is O=c1[nH]c(SCCCCCCCCc2ccccc2)ncc1Cc1ccncc1.
What is the InChIKey of 2-(8-phenyloctylsulfanyl)-5-(pyridin-4-ylmethyl)-1H-pyrimidin-6-one?
The InChIKey is YECBGECXTSKSPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3OS/c28-23-22(18-21-13-15-25-16-14-21)19-26-24(27-23)29-17-9-4-2-1-3-6-10-20-11-7-5-8-12-20/h5,7-8,11-16,19H,1-4,6,9-10,17-18H2,(H,26,27,28).
What are the key properties of 2-(8-phenyloctylsulfanyl)-5-(pyridin-4-ylmethyl)-1H-pyrimidin-6-one?
2-(8-phenyloctylsulfanyl)-5-(pyridin-4-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-4-ylmethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 18470482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).