3-methyl-2-(2-phenylsulfanylethylamino)-6-pyridin-4-ylpyrimidin-4-one

C18H18N4OS — CID 22595651

IUPAC3-methyl-2-(2-phenylsulfanylethylamino)-6-pyridin-4-ylpyrimidin-4-one
SMILESCn1c(NCCSc2ccccc2)nc(-c2ccncc2)cc1=O
InChIInChI=1S/C18H18N4OS/c1-22-17(23)13-16(14-7-9-19-10-8-14)21-18(22)20-11-12-24-15-5-3-2-4-6-15/h2-10,13H,11-12H2,1H3,(H,20,21)
InChIKeyUPXQYILTLREGKS-UHFFFAOYSA-N
MW338.44 g/mol
LogP3.05
Rot. Bonds6

About 3-methyl-2-(2-phenylsulfanylethylamino)-6-pyridin-4-ylpyrimidin-4-one

3-methyl-2-(2-phenylsulfanylethylamino)-6-pyridin-4-ylpyrimidin-4-one (PubChem CID 22595651) has the molecular formula C18H18N4OS and a molecular weight of 338.44 g/mol. Its IUPAC name is 3-methyl-2-(2-phenylsulfanylethylamino)-6-pyridin-4-ylpyrimidin-4-one.

Molecular Properties

Compound Name3-methyl-2-(2-phenylsulfanylethylamino)-6-pyridin-4-ylpyrimidin-4-one
PubChem CID22595651
Molecular FormulaC18H18N4OS
Molecular Weight338.44 g/mol
Exact Mass338.12
IUPAC Name3-methyl-2-(2-phenylsulfanylethylamino)-6-pyridin-4-ylpyrimidin-4-one
SMILESCn1c(NCCSc2ccccc2)nc(-c2ccncc2)cc1=O
InChIInChI=1S/C18H18N4OS/c1-22-17(23)13-16(14-7-9-19-10-8-14)21-18(22)20-11-12-24-15-5-3-2-4-6-15/h2-10,13H,11-12H2,1H3,(H,20,21)
InChIKeyUPXQYILTLREGKS-UHFFFAOYSA-N
XLogP3.05
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3-methyl-2-(2-phenylsulfanylethylamino)-6-pyridin-4-ylpyrimidin-4-one?
The IUPAC name of 3-methyl-2-(2-phenylsulfanylethylamino)-6-pyridin-4-ylpyrimidin-4-one (CID 22595651) is 3-methyl-2-(2-phenylsulfanylethylamino)-6-pyridin-4-ylpyrimidin-4-one.
What is the SMILES notation for 3-methyl-2-(2-phenylsulfanylethylamino)-6-pyridin-4-ylpyrimidin-4-one?
The canonical SMILES for 3-methyl-2-(2-phenylsulfanylethylamino)-6-pyridin-4-ylpyrimidin-4-one is Cn1c(NCCSc2ccccc2)nc(-c2ccncc2)cc1=O.
What is the InChIKey of 3-methyl-2-(2-phenylsulfanylethylamino)-6-pyridin-4-ylpyrimidin-4-one?
The InChIKey is UPXQYILTLREGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4OS/c1-22-17(23)13-16(14-7-9-19-10-8-14)21-18(22)20-11-12-24-15-5-3-2-4-6-15/h2-10,13H,11-12H2,1H3,(H,20,21).
What are the key properties of 3-methyl-2-(2-phenylsulfanylethylamino)-6-pyridin-4-ylpyrimidin-4-one?
3-methyl-2-(2-phenylsulfanylethylamino)-6-pyridin-4-ylpyrimidin-4-one has a molecular weight of 338.44 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(2-phenylsulfanylethylamino)-6-pyridin-4-ylpyrimidin-4-one is sourced from PubChem (CID 22595651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).