5-[(6-methyl-3-pyridinyl)methyl]-2-(7-phenylheptylsulfanyl)-1H-pyrimidin-6-one

C24H29N3OS — CID 18470209

IUPAC5-[(6-methyl-3-pyridinyl)methyl]-2-(7-phenylheptylsulfanyl)-1H-pyrimidin-6-one
SMILESCc1ccc(Cc2cnc(SCCCCCCCc3ccccc3)[nH]c2=O)cn1
InChIInChI=1S/C24H29N3OS/c1-19-13-14-21(17-25-19)16-22-18-26-24(27-23(22)28)29-15-9-4-2-3-6-10-20-11-7-5-8-12-20/h5,7-8,11-14,17-18H,2-4,6,9-10,15-16H2,1H3,(H,26,27,28)
InChIKeyGDKWBUQKQLIFGL-UHFFFAOYSA-N
MW407.58 g/mol
LogP5.35
Rot. Bonds11

About 5-[(6-methyl-3-pyridinyl)methyl]-2-(7-phenylheptylsulfanyl)-1H-pyrimidin-6-one

5-[(6-methyl-3-pyridinyl)methyl]-2-(7-phenylheptylsulfanyl)-1H-pyrimidin-6-one (PubChem CID 18470209) has the molecular formula C24H29N3OS and a molecular weight of 407.58 g/mol. Its IUPAC name is 5-[(6-methyl-3-pyridinyl)methyl]-2-(7-phenylheptylsulfanyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[(6-methyl-3-pyridinyl)methyl]-2-(7-phenylheptylsulfanyl)-1H-pyrimidin-6-one
PubChem CID18470209
Molecular FormulaC24H29N3OS
Molecular Weight407.58 g/mol
Exact Mass407.20
IUPAC Name5-[(6-methyl-3-pyridinyl)methyl]-2-(7-phenylheptylsulfanyl)-1H-pyrimidin-6-one
SMILESCc1ccc(Cc2cnc(SCCCCCCCc3ccccc3)[nH]c2=O)cn1
InChIInChI=1S/C24H29N3OS/c1-19-13-14-21(17-25-19)16-22-18-26-24(27-23(22)28)29-15-9-4-2-3-6-10-20-11-7-5-8-12-20/h5,7-8,11-14,17-18H,2-4,6,9-10,15-16H2,1H3,(H,26,27,28)
InChIKeyGDKWBUQKQLIFGL-UHFFFAOYSA-N
XLogP5.35
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.58
LogP ≤ 55.35
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 5-[(6-methyl-3-pyridinyl)methyl]-2-(7-phenylheptylsulfanyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-[(6-methyl-3-pyridinyl)methyl]-2-(7-phenylheptylsulfanyl)-1H-pyrimidin-6-one (CID 18470209) is 5-[(6-methyl-3-pyridinyl)methyl]-2-(7-phenylheptylsulfanyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[(6-methyl-3-pyridinyl)methyl]-2-(7-phenylheptylsulfanyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-[(6-methyl-3-pyridinyl)methyl]-2-(7-phenylheptylsulfanyl)-1H-pyrimidin-6-one is Cc1ccc(Cc2cnc(SCCCCCCCc3ccccc3)[nH]c2=O)cn1.
What is the InChIKey of 5-[(6-methyl-3-pyridinyl)methyl]-2-(7-phenylheptylsulfanyl)-1H-pyrimidin-6-one?
The InChIKey is GDKWBUQKQLIFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3OS/c1-19-13-14-21(17-25-19)16-22-18-26-24(27-23(22)28)29-15-9-4-2-3-6-10-20-11-7-5-8-12-20/h5,7-8,11-14,17-18H,2-4,6,9-10,15-16H2,1H3,(H,26,27,28).
What are the key properties of 5-[(6-methyl-3-pyridinyl)methyl]-2-(7-phenylheptylsulfanyl)-1H-pyrimidin-6-one?
5-[(6-methyl-3-pyridinyl)methyl]-2-(7-phenylheptylsulfanyl)-1H-pyrimidin-6-one has a molecular weight of 407.58 g/mol, XLogP of 5.35, 11 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-(7-phenylheptylsulfanyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 18470209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).