4-[2,4-dimethyl-5-[(4-methylpiperidin-1-yl)methyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile

C21H26N4OS — CID 168589823

About 4-[2,4-dimethyl-5-[(4-methylpiperidin-1-yl)methyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile

4-[2,4-dimethyl-5-[(4-methylpiperidin-1-yl)methyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 168589823) has the molecular formula C21H26N4OS and a molecular weight of 382.53 g/mol. Its IUPAC name is 4-[2,4-dimethyl-5-[(4-methylpiperidin-1-yl)methyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 4-[2,4-dimethyl-5-[(4-methylpiperidin-1-yl)methyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
• PubChem CID: 168589823
• Molecular Formula: C21H26N4OS
• Molecular Weight: 382.53 g/mol
• Exact Mass: 382.18
• IUPAC Name: 4-[2,4-dimethyl-5-[(4-methylpiperidin-1-yl)methyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
• SMILES: CSc1nc(-c2cc(CN3CCC(C)CC3)c(C)cc2C)c(C#N)c(=O)[nH]1
• InChI: InChI=1S/C21H26N4OS/c1-13-5-7-25(8-6-13)12-16-10-17(15(3)9-14(16)2)19-18(11-22)20(26)24-21(23-19)27-4/h9-10,13H,5-8,12H2,1-4H3,(H,23,24,26)
• InChIKey: JTIUBXYMGBEASO-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 72.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.53
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2,4-dimethyl-5-[(4-methylpiperidin-1-yl)methyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?

The IUPAC name of 4-[2,4-dimethyl-5-[(4-methylpiperidin-1-yl)methyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (CID 168589823) is 4-[2,4-dimethyl-5-[(4-methylpiperidin-1-yl)methyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.

What is the SMILES notation for 4-[2,4-dimethyl-5-[(4-methylpiperidin-1-yl)methyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?

The canonical SMILES for 4-[2,4-dimethyl-5-[(4-methylpiperidin-1-yl)methyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is CSc1nc(-c2cc(CN3CCC(C)CC3)c(C)cc2C)c(C#N)c(=O)[nH]1.

What is the InChIKey of 4-[2,4-dimethyl-5-[(4-methylpiperidin-1-yl)methyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?

The InChIKey is JTIUBXYMGBEASO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4OS/c1-13-5-7-25(8-6-13)12-16-10-17(15(3)9-14(16)2)19-18(11-22)20(26)24-21(23-19)27-4/h9-10,13H,5-8,12H2,1-4H3,(H,23,24,26).

What are the key properties of 4-[2,4-dimethyl-5-[(4-methylpiperidin-1-yl)methyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?

4-[2,4-dimethyl-5-[(4-methylpiperidin-1-yl)methyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 382.53 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2,4-dimethyl-5-[(4-methylpiperidin-1-yl)methyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168589823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).