5-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-cyclohexylpentanamide

C24H33N3O2S — CID 42738597

IUPAC5-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-cyclohexylpentanamide
SMILESCc1nc(SCCCCC(=O)NC2CCCCC2)n(C)c(=O)c1Cc1ccccc1
InChIInChI=1S/C24H33N3O2S/c1-18-21(17-19-11-5-3-6-12-19)23(29)27(2)24(25-18)30-16-10-9-15-22(28)26-20-13-7-4-8-14-20/h3,5-6,11-12,20H,4,7-10,13-17H2,1-2H3,(H,26,28)
InChIKeyZDJLCQZBBPVGAV-UHFFFAOYSA-N
MW427.61 g/mol
LogP4.39
Rot. Bonds9

About 5-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-cyclohexylpentanamide

5-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-cyclohexylpentanamide (PubChem CID 42738597) has the molecular formula C24H33N3O2S and a molecular weight of 427.61 g/mol. Its IUPAC name is 5-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-cyclohexylpentanamide.

Molecular Properties

Compound Name5-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-cyclohexylpentanamide
PubChem CID42738597
Molecular FormulaC24H33N3O2S
Molecular Weight427.61 g/mol
Exact Mass427.23
IUPAC Name5-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-cyclohexylpentanamide
SMILESCc1nc(SCCCCC(=O)NC2CCCCC2)n(C)c(=O)c1Cc1ccccc1
InChIInChI=1S/C24H33N3O2S/c1-18-21(17-19-11-5-3-6-12-19)23(29)27(2)24(25-18)30-16-10-9-15-22(28)26-20-13-7-4-8-14-20/h3,5-6,11-12,20H,4,7-10,13-17H2,1-2H3,(H,26,28)
InChIKeyZDJLCQZBBPVGAV-UHFFFAOYSA-N
XLogP4.39
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.61
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-5-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylpentanamide
CID 42738618
5-[1,4-dimethyl-5-[(4-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanyl-N-(2-pyridin-2-ylethyl)pentanamide
CID 42738904
5-[1,4-dimethyl-5-[(3-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanyl-N-propylpentanamide
CID 42739580
methyl 2-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylacetate
CID 7413329
4-[5-[(2-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylbutanoic acid
CID 42737916
5-[5-benzyl-4-(methoxymethyl)-1-methyl-6-oxopyrimidin-2-yl]sulfanylpentanoic acid
CID 42737905
5-[1,4-dimethyl-5-[(3-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanyl-N-(3,4-dimethylphenyl)pentanamide
CID 42739594
2-[5-benzyl-4-(methoxymethyl)-1-methyl-6-oxopyrimidin-2-yl]sulfanyl-N-cyclopropylacetamide
CID 42739836
5-[5-[(2-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-(1-phenylethyl)pentanamide
CID 42739545
N-butyl-4-[1,4-dimethyl-5-[(4-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanylbutanamide
CID 42738911
5-benzyl-2-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxobutyl]sulfanyl-3,6-dimethylpyrimidin-4-one
CID 42738630
4-[5-[(3-chlorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)butanamide
CID 42738994

Frequently Asked Questions

What is the IUPAC name of 5-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-cyclohexylpentanamide?
The IUPAC name of 5-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-cyclohexylpentanamide (CID 42738597) is 5-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-cyclohexylpentanamide.
What is the SMILES notation for 5-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-cyclohexylpentanamide?
The canonical SMILES for 5-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-cyclohexylpentanamide is Cc1nc(SCCCCC(=O)NC2CCCCC2)n(C)c(=O)c1Cc1ccccc1.
What is the InChIKey of 5-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-cyclohexylpentanamide?
The InChIKey is ZDJLCQZBBPVGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O2S/c1-18-21(17-19-11-5-3-6-12-19)23(29)27(2)24(25-18)30-16-10-9-15-22(28)26-20-13-7-4-8-14-20/h3,5-6,11-12,20H,4,7-10,13-17H2,1-2H3,(H,26,28).
What are the key properties of 5-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-cyclohexylpentanamide?
5-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-cyclohexylpentanamide has a molecular weight of 427.61 g/mol, XLogP of 4.39, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-cyclohexylpentanamide is sourced from PubChem (CID 42738597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).