2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide

C24H33FN4O2S — CID 42738033

IUPAC2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide
SMILESCc1nc(SCC(=O)NCCCN2CCCCC2C)n(C)c(=O)c1Cc1ccc(F)cc1
InChIInChI=1S/C24H33FN4O2S/c1-17-7-4-5-13-29(17)14-6-12-26-22(30)16-32-24-27-18(2)21(23(31)28(24)3)15-19-8-10-20(25)11-9-19/h8-11,17H,4-7,12-16H2,1-3H3,(H,26,30)
InChIKeyIJSCQSIJINEULX-UHFFFAOYSA-N
MW460.62 g/mol
LogP3.29
Rot. Bonds9

About 2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide

2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide (PubChem CID 42738033) has the molecular formula C24H33FN4O2S and a molecular weight of 460.62 g/mol. Its IUPAC name is 2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide.

Molecular Properties

Compound Name2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide
PubChem CID42738033
Molecular FormulaC24H33FN4O2S
Molecular Weight460.62 g/mol
Exact Mass460.23
IUPAC Name2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide
SMILESCc1nc(SCC(=O)NCCCN2CCCCC2C)n(C)c(=O)c1Cc1ccc(F)cc1
InChIInChI=1S/C24H33FN4O2S/c1-17-7-4-5-13-29(17)14-6-12-26-22(30)16-32-24-27-18(2)21(23(31)28(24)3)15-19-8-10-20(25)11-9-19/h8-11,17H,4-7,12-16H2,1-3H3,(H,26,30)
InChIKeyIJSCQSIJINEULX-UHFFFAOYSA-N
XLogP3.29
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.62
LogP ≤ 53.29
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 2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide?
The IUPAC name of 2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide (CID 42738033) is 2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide.
What is the SMILES notation for 2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide?
The canonical SMILES for 2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide is Cc1nc(SCC(=O)NCCCN2CCCCC2C)n(C)c(=O)c1Cc1ccc(F)cc1.
What is the InChIKey of 2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide?
The InChIKey is IJSCQSIJINEULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33FN4O2S/c1-17-7-4-5-13-29(17)14-6-12-26-22(30)16-32-24-27-18(2)21(23(31)28(24)3)15-19-8-10-20(25)11-9-19/h8-11,17H,4-7,12-16H2,1-3H3,(H,26,30).
What are the key properties of 2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide?
2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide has a molecular weight of 460.62 g/mol, XLogP of 3.29, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-[3-(2-methylpiperidin-1-yl)propyl]acetamide is sourced from PubChem (CID 42738033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).