5-[1,4-dimethyl-5-[(4-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanyl-N-(2-pyridin-2-ylethyl)pentanamide

C26H32N4O2S — CID 42738904

IUPAC5-[1,4-dimethyl-5-[(4-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanyl-N-(2-pyridin-2-ylethyl)pentanamide
SMILESCc1ccc(Cc2c(C)nc(SCCCCC(=O)NCCc3ccccn3)n(C)c2=O)cc1
InChIInChI=1S/C26H32N4O2S/c1-19-10-12-21(13-11-19)18-23-20(2)29-26(30(3)25(23)32)33-17-7-5-9-24(31)28-16-14-22-8-4-6-15-27-22/h4,6,8,10-13,15H,5,7,9,14,16-18H2,1-3H3,(H,28,31)
InChIKeyWQVLOWNPXLAUDL-UHFFFAOYSA-N
MW464.64 g/mol
LogP4.00
Rot. Bonds11

About 5-[1,4-dimethyl-5-[(4-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanyl-N-(2-pyridin-2-ylethyl)pentanamide

5-[1,4-dimethyl-5-[(4-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanyl-N-(2-pyridin-2-ylethyl)pentanamide (PubChem CID 42738904) has the molecular formula C26H32N4O2S and a molecular weight of 464.64 g/mol. Its IUPAC name is 5-[1,4-dimethyl-5-[(4-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanyl-N-(2-pyridin-2-ylethyl)pentanamide.

Molecular Properties

Compound Name5-[1,4-dimethyl-5-[(4-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanyl-N-(2-pyridin-2-ylethyl)pentanamide
PubChem CID42738904
Molecular FormulaC26H32N4O2S
Molecular Weight464.64 g/mol
Exact Mass464.22
IUPAC Name5-[1,4-dimethyl-5-[(4-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanyl-N-(2-pyridin-2-ylethyl)pentanamide
SMILESCc1ccc(Cc2c(C)nc(SCCCCC(=O)NCCc3ccccn3)n(C)c2=O)cc1
InChIInChI=1S/C26H32N4O2S/c1-19-10-12-21(13-11-19)18-23-20(2)29-26(30(3)25(23)32)33-17-7-5-9-24(31)28-16-14-22-8-4-6-15-27-22/h4,6,8,10-13,15H,5,7,9,14,16-18H2,1-3H3,(H,28,31)
InChIKeyWQVLOWNPXLAUDL-UHFFFAOYSA-N
XLogP4.00
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.64
LogP ≤ 54.00
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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Related Compounds

N-butyl-4-[1,4-dimethyl-5-[(4-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanylbutanamide
CID 42738911
5-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-propylpentanamide
CID 42739919
5-[1,4-dimethyl-5-[(3-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanyl-N-propylpentanamide
CID 42739580
4-[1,4-dimethyl-5-[(3-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanyl-N-propylbutanamide
CID 42739606
N-(1,3-benzodioxol-5-ylmethyl)-5-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylpentanamide
CID 42738618
5-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-(1,2-diphenylethyl)pentanamide
CID 42658695
4-[5-[(3-chlorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-[2-(2,4-dichlorophenyl)ethyl]butanamide
CID 42738988
5-[5-[(4-bromophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)pentanamide
CID 42739707
4-[5-[(3-chlorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)butanamide
CID 42738994
N-[2-(2,4-dichlorophenyl)ethyl]-4-[5-[(2-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylbutanamide
CID 42739291
5-[5-benzyl-4-(methoxymethyl)-1-methyl-6-oxopyrimidin-2-yl]sulfanyl-N-[2-(2,4-dichlorophenyl)ethyl]pentanamide
CID 42658893
N-butyl-2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylacetamide
CID 42738014

Frequently Asked Questions

What is the IUPAC name of 5-[1,4-dimethyl-5-[(4-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanyl-N-(2-pyridin-2-ylethyl)pentanamide?
The IUPAC name of 5-[1,4-dimethyl-5-[(4-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanyl-N-(2-pyridin-2-ylethyl)pentanamide (CID 42738904) is 5-[1,4-dimethyl-5-[(4-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanyl-N-(2-pyridin-2-ylethyl)pentanamide.
What is the SMILES notation for 5-[1,4-dimethyl-5-[(4-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanyl-N-(2-pyridin-2-ylethyl)pentanamide?
The canonical SMILES for 5-[1,4-dimethyl-5-[(4-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanyl-N-(2-pyridin-2-ylethyl)pentanamide is Cc1ccc(Cc2c(C)nc(SCCCCC(=O)NCCc3ccccn3)n(C)c2=O)cc1.
What is the InChIKey of 5-[1,4-dimethyl-5-[(4-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanyl-N-(2-pyridin-2-ylethyl)pentanamide?
The InChIKey is WQVLOWNPXLAUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O2S/c1-19-10-12-21(13-11-19)18-23-20(2)29-26(30(3)25(23)32)33-17-7-5-9-24(31)28-16-14-22-8-4-6-15-27-22/h4,6,8,10-13,15H,5,7,9,14,16-18H2,1-3H3,(H,28,31).
What are the key properties of 5-[1,4-dimethyl-5-[(4-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanyl-N-(2-pyridin-2-ylethyl)pentanamide?
5-[1,4-dimethyl-5-[(4-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanyl-N-(2-pyridin-2-ylethyl)pentanamide has a molecular weight of 464.64 g/mol, XLogP of 4.00, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1,4-dimethyl-5-[(4-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanyl-N-(2-pyridin-2-ylethyl)pentanamide is sourced from PubChem (CID 42738904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).