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

C19H19N3OS — CID 18470422

IUPAC5-[(6-methyl-3-pyridinyl)methyl]-2-(2-phenylethylsulfanyl)-1H-pyrimidin-6-one
SMILESCc1ccc(Cc2cnc(SCCc3ccccc3)[nH]c2=O)cn1
InChIInChI=1S/C19H19N3OS/c1-14-7-8-16(12-20-14)11-17-13-21-19(22-18(17)23)24-10-9-15-5-3-2-4-6-15/h2-8,12-13H,9-11H2,1H3,(H,21,22,23)
InChIKeyLLQBQBJTIDLTKK-UHFFFAOYSA-N
MW337.45 g/mol
LogP3.40
Rot. Bonds6

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

5-[(6-methyl-3-pyridinyl)methyl]-2-(2-phenylethylsulfanyl)-1H-pyrimidin-6-one (PubChem CID 18470422) has the molecular formula C19H19N3OS and a molecular weight of 337.45 g/mol. Its IUPAC name is 5-[(6-methyl-3-pyridinyl)methyl]-2-(2-phenylethylsulfanyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[(6-methyl-3-pyridinyl)methyl]-2-(2-phenylethylsulfanyl)-1H-pyrimidin-6-one
PubChem CID18470422
Molecular FormulaC19H19N3OS
Molecular Weight337.45 g/mol
Exact Mass337.12
IUPAC Name5-[(6-methyl-3-pyridinyl)methyl]-2-(2-phenylethylsulfanyl)-1H-pyrimidin-6-one
SMILESCc1ccc(Cc2cnc(SCCc3ccccc3)[nH]c2=O)cn1
InChIInChI=1S/C19H19N3OS/c1-14-7-8-16(12-20-14)11-17-13-21-19(22-18(17)23)24-10-9-15-5-3-2-4-6-15/h2-8,12-13H,9-11H2,1H3,(H,21,22,23)
InChIKeyLLQBQBJTIDLTKK-UHFFFAOYSA-N
XLogP3.40
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[(6-methyl-3-pyridinyl)methyl]-2-(2-phenylethylsulfanyl)-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(6-methyl-3-pyridinyl)methyl]-2-(2-phenylethylsulfanyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-[(6-methyl-3-pyridinyl)methyl]-2-(2-phenylethylsulfanyl)-1H-pyrimidin-6-one (CID 18470422) is 5-[(6-methyl-3-pyridinyl)methyl]-2-(2-phenylethylsulfanyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[(6-methyl-3-pyridinyl)methyl]-2-(2-phenylethylsulfanyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-[(6-methyl-3-pyridinyl)methyl]-2-(2-phenylethylsulfanyl)-1H-pyrimidin-6-one is Cc1ccc(Cc2cnc(SCCc3ccccc3)[nH]c2=O)cn1.
What is the InChIKey of 5-[(6-methyl-3-pyridinyl)methyl]-2-(2-phenylethylsulfanyl)-1H-pyrimidin-6-one?
The InChIKey is LLQBQBJTIDLTKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3OS/c1-14-7-8-16(12-20-14)11-17-13-21-19(22-18(17)23)24-10-9-15-5-3-2-4-6-15/h2-8,12-13H,9-11H2,1H3,(H,21,22,23).
What are the key properties of 5-[(6-methyl-3-pyridinyl)methyl]-2-(2-phenylethylsulfanyl)-1H-pyrimidin-6-one?
5-[(6-methyl-3-pyridinyl)methyl]-2-(2-phenylethylsulfanyl)-1H-pyrimidin-6-one has a molecular weight of 337.45 g/mol, XLogP of 3.40, 6 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-(2-phenylethylsulfanyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 18470422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).