5-[(6-methyl-3-pyridinyl)methyl]-2-(4-phenylbutylsulfanyl)-1H-pyrimidin-6-one

C21H23N3OS — CID 18470399

IUPAC5-[(6-methyl-3-pyridinyl)methyl]-2-(4-phenylbutylsulfanyl)-1H-pyrimidin-6-one
SMILESCc1ccc(Cc2cnc(SCCCCc3ccccc3)[nH]c2=O)cn1
InChIInChI=1S/C21H23N3OS/c1-16-10-11-18(14-22-16)13-19-15-23-21(24-20(19)25)26-12-6-5-9-17-7-3-2-4-8-17/h2-4,7-8,10-11,14-15H,5-6,9,12-13H2,1H3,(H,23,24,25)
InChIKeyQDEWYVDNWWWYCO-UHFFFAOYSA-N
MW365.50 g/mol
LogP4.18
Rot. Bonds8

About 5-[(6-methyl-3-pyridinyl)methyl]-2-(4-phenylbutylsulfanyl)-1H-pyrimidin-6-one

5-[(6-methyl-3-pyridinyl)methyl]-2-(4-phenylbutylsulfanyl)-1H-pyrimidin-6-one (PubChem CID 18470399) has the molecular formula C21H23N3OS and a molecular weight of 365.50 g/mol. Its IUPAC name is 5-[(6-methyl-3-pyridinyl)methyl]-2-(4-phenylbutylsulfanyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[(6-methyl-3-pyridinyl)methyl]-2-(4-phenylbutylsulfanyl)-1H-pyrimidin-6-one
PubChem CID18470399
Molecular FormulaC21H23N3OS
Molecular Weight365.50 g/mol
Exact Mass365.16
IUPAC Name5-[(6-methyl-3-pyridinyl)methyl]-2-(4-phenylbutylsulfanyl)-1H-pyrimidin-6-one
SMILESCc1ccc(Cc2cnc(SCCCCc3ccccc3)[nH]c2=O)cn1
InChIInChI=1S/C21H23N3OS/c1-16-10-11-18(14-22-16)13-19-15-23-21(24-20(19)25)26-12-6-5-9-17-7-3-2-4-8-17/h2-4,7-8,10-11,14-15H,5-6,9,12-13H2,1H3,(H,23,24,25)
InChIKeyQDEWYVDNWWWYCO-UHFFFAOYSA-N
XLogP4.18
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 54.18
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-(4-phenylbutylsulfanyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-[(6-methyl-3-pyridinyl)methyl]-2-(4-phenylbutylsulfanyl)-1H-pyrimidin-6-one (CID 18470399) is 5-[(6-methyl-3-pyridinyl)methyl]-2-(4-phenylbutylsulfanyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[(6-methyl-3-pyridinyl)methyl]-2-(4-phenylbutylsulfanyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-[(6-methyl-3-pyridinyl)methyl]-2-(4-phenylbutylsulfanyl)-1H-pyrimidin-6-one is Cc1ccc(Cc2cnc(SCCCCc3ccccc3)[nH]c2=O)cn1.
What is the InChIKey of 5-[(6-methyl-3-pyridinyl)methyl]-2-(4-phenylbutylsulfanyl)-1H-pyrimidin-6-one?
The InChIKey is QDEWYVDNWWWYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3OS/c1-16-10-11-18(14-22-16)13-19-15-23-21(24-20(19)25)26-12-6-5-9-17-7-3-2-4-8-17/h2-4,7-8,10-11,14-15H,5-6,9,12-13H2,1H3,(H,23,24,25).
What are the key properties of 5-[(6-methyl-3-pyridinyl)methyl]-2-(4-phenylbutylsulfanyl)-1H-pyrimidin-6-one?
5-[(6-methyl-3-pyridinyl)methyl]-2-(4-phenylbutylsulfanyl)-1H-pyrimidin-6-one has a molecular weight of 365.50 g/mol, XLogP of 4.18, 8 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-(4-phenylbutylsulfanyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 18470399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).