4-[1-[(4-methylsulfanylphenyl)methyl]piperidin-3-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one

C22H24N4OS — CID 136765736

IUPAC4-[1-[(4-methylsulfanylphenyl)methyl]piperidin-3-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one
SMILESCSc1ccc(CN2CCCC(c3cc(=O)[nH]c(-c4cccnc4)n3)C2)cc1
InChIInChI=1S/C22H24N4OS/c1-28-19-8-6-16(7-9-19)14-26-11-3-5-18(15-26)20-12-21(27)25-22(24-20)17-4-2-10-23-13-17/h2,4,6-10,12-13,18H,3,5,11,14-15H2,1H3,(H,24,25,27)
InChIKeyPSONCXOJFOZXBT-UHFFFAOYSA-N
MW392.53 g/mol
LogP3.93
Rot. Bonds5

About 4-[1-[(4-methylsulfanylphenyl)methyl]piperidin-3-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one

4-[1-[(4-methylsulfanylphenyl)methyl]piperidin-3-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one (PubChem CID 136765736) has the molecular formula C22H24N4OS and a molecular weight of 392.53 g/mol. Its IUPAC name is 4-[1-[(4-methylsulfanylphenyl)methyl]piperidin-3-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[1-[(4-methylsulfanylphenyl)methyl]piperidin-3-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one
PubChem CID136765736
Molecular FormulaC22H24N4OS
Molecular Weight392.53 g/mol
Exact Mass392.17
IUPAC Name4-[1-[(4-methylsulfanylphenyl)methyl]piperidin-3-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one
SMILESCSc1ccc(CN2CCCC(c3cc(=O)[nH]c(-c4cccnc4)n3)C2)cc1
InChIInChI=1S/C22H24N4OS/c1-28-19-8-6-16(7-9-19)14-26-11-3-5-18(15-26)20-12-21(27)25-22(24-20)17-4-2-10-23-13-17/h2,4,6-10,12-13,18H,3,5,11,14-15H2,1H3,(H,24,25,27)
InChIKeyPSONCXOJFOZXBT-UHFFFAOYSA-N
XLogP3.93
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.53
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4-methylsulfanylphenyl)methyl]piperidin-3-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-[1-[(4-methylsulfanylphenyl)methyl]piperidin-3-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one (CID 136765736) is 4-[1-[(4-methylsulfanylphenyl)methyl]piperidin-3-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[1-[(4-methylsulfanylphenyl)methyl]piperidin-3-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[1-[(4-methylsulfanylphenyl)methyl]piperidin-3-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one is CSc1ccc(CN2CCCC(c3cc(=O)[nH]c(-c4cccnc4)n3)C2)cc1.
What is the InChIKey of 4-[1-[(4-methylsulfanylphenyl)methyl]piperidin-3-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one?
The InChIKey is PSONCXOJFOZXBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4OS/c1-28-19-8-6-16(7-9-19)14-26-11-3-5-18(15-26)20-12-21(27)25-22(24-20)17-4-2-10-23-13-17/h2,4,6-10,12-13,18H,3,5,11,14-15H2,1H3,(H,24,25,27).
What are the key properties of 4-[1-[(4-methylsulfanylphenyl)methyl]piperidin-3-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one?
4-[1-[(4-methylsulfanylphenyl)methyl]piperidin-3-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one has a molecular weight of 392.53 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(4-methylsulfanylphenyl)methyl]piperidin-3-yl]-2-pyridin-3-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 136765736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).