2-(9-phenylnonylsulfanyl)-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one

C25H31N3OS — CID 18470272

IUPAC2-(9-phenylnonylsulfanyl)-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(SCCCCCCCCCc2ccccc2)ncc1Cc1cccnc1
InChIInChI=1S/C25H31N3OS/c29-24-23(18-22-15-11-16-26-19-22)20-27-25(28-24)30-17-10-5-3-1-2-4-7-12-21-13-8-6-9-14-21/h6,8-9,11,13-16,19-20H,1-5,7,10,12,17-18H2,(H,27,28,29)
InChIKeyCPBOVEGGKCTBQR-UHFFFAOYSA-N
MW421.61 g/mol
LogP5.82
Rot. Bonds13

About 2-(9-phenylnonylsulfanyl)-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one

2-(9-phenylnonylsulfanyl)-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one (PubChem CID 18470272) has the molecular formula C25H31N3OS and a molecular weight of 421.61 g/mol. Its IUPAC name is 2-(9-phenylnonylsulfanyl)-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(9-phenylnonylsulfanyl)-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one
PubChem CID18470272
Molecular FormulaC25H31N3OS
Molecular Weight421.61 g/mol
Exact Mass421.22
IUPAC Name2-(9-phenylnonylsulfanyl)-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(SCCCCCCCCCc2ccccc2)ncc1Cc1cccnc1
InChIInChI=1S/C25H31N3OS/c29-24-23(18-22-15-11-16-26-19-22)20-27-25(28-24)30-17-10-5-3-1-2-4-7-12-21-13-8-6-9-14-21/h6,8-9,11,13-16,19-20H,1-5,7,10,12,17-18H2,(H,27,28,29)
InChIKeyCPBOVEGGKCTBQR-UHFFFAOYSA-N
XLogP5.82
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.61
LogP ≤ 55.82
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-(9-phenylnonylsulfanyl)-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-(9-phenylnonylsulfanyl)-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one (CID 18470272) is 2-(9-phenylnonylsulfanyl)-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(9-phenylnonylsulfanyl)-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(9-phenylnonylsulfanyl)-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one is O=c1[nH]c(SCCCCCCCCCc2ccccc2)ncc1Cc1cccnc1.
What is the InChIKey of 2-(9-phenylnonylsulfanyl)-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one?
The InChIKey is CPBOVEGGKCTBQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3OS/c29-24-23(18-22-15-11-16-26-19-22)20-27-25(28-24)30-17-10-5-3-1-2-4-7-12-21-13-8-6-9-14-21/h6,8-9,11,13-16,19-20H,1-5,7,10,12,17-18H2,(H,27,28,29).
What are the key properties of 2-(9-phenylnonylsulfanyl)-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one?
2-(9-phenylnonylsulfanyl)-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one has a molecular weight of 421.61 g/mol, XLogP of 5.82, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-phenylnonylsulfanyl)-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 18470272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).