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

C25H35FN4O2S — CID 42739259

IUPAC2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-[3-(2-methylpiperidin-1-yl)propyl]propanamide
SMILESCc1nc(SC(C)C(=O)NCCCN2CCCCC2C)n(C)c(=O)c1Cc1ccc(F)cc1
InChIInChI=1S/C25H35FN4O2S/c1-17-8-5-6-14-30(17)15-7-13-27-23(31)19(3)33-25-28-18(2)22(24(32)29(25)4)16-20-9-11-21(26)12-10-20/h9-12,17,19H,5-8,13-16H2,1-4H3,(H,27,31)
InChIKeyWFIRARFDUNRMGW-UHFFFAOYSA-N
MW474.65 g/mol
LogP3.68
Rot. Bonds9

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

2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-[3-(2-methylpiperidin-1-yl)propyl]propanamide (PubChem CID 42739259) has the molecular formula C25H35FN4O2S and a molecular weight of 474.65 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]propanamide.

Molecular Properties

Compound Name2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-[3-(2-methylpiperidin-1-yl)propyl]propanamide
PubChem CID42739259
Molecular FormulaC25H35FN4O2S
Molecular Weight474.65 g/mol
Exact Mass474.25
IUPAC Name2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-[3-(2-methylpiperidin-1-yl)propyl]propanamide
SMILESCc1nc(SC(C)C(=O)NCCCN2CCCCC2C)n(C)c(=O)c1Cc1ccc(F)cc1
InChIInChI=1S/C25H35FN4O2S/c1-17-8-5-6-14-30(17)15-7-13-27-23(31)19(3)33-25-28-18(2)22(24(32)29(25)4)16-20-9-11-21(26)12-10-20/h9-12,17,19H,5-8,13-16H2,1-4H3,(H,27,31)
InChIKeyWFIRARFDUNRMGW-UHFFFAOYSA-N
XLogP3.68
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.65
LogP ≤ 53.68
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]propanamide?
The IUPAC name of 2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-[3-(2-methylpiperidin-1-yl)propyl]propanamide (CID 42739259) is 2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-[3-(2-methylpiperidin-1-yl)propyl]propanamide.
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]propanamide?
The canonical SMILES for 2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-[3-(2-methylpiperidin-1-yl)propyl]propanamide is Cc1nc(SC(C)C(=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]propanamide?
The InChIKey is WFIRARFDUNRMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35FN4O2S/c1-17-8-5-6-14-30(17)15-7-13-27-23(31)19(3)33-25-28-18(2)22(24(32)29(25)4)16-20-9-11-21(26)12-10-20/h9-12,17,19H,5-8,13-16H2,1-4H3,(H,27,31).
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]propanamide?
2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-[3-(2-methylpiperidin-1-yl)propyl]propanamide has a molecular weight of 474.65 g/mol, XLogP of 3.68, 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]propanamide is sourced from PubChem (CID 42739259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).