5-[5-benzyl-4-(methoxymethyl)-1-methyl-6-oxopyrimidin-2-yl]sulfanylpentanoic acid

C19H24N2O4S — CID 42737905

IUPAC5-[5-benzyl-4-(methoxymethyl)-1-methyl-6-oxopyrimidin-2-yl]sulfanylpentanoic acid
SMILESCOCc1nc(SCCCCC(=O)O)n(C)c(=O)c1Cc1ccccc1
InChIInChI=1S/C19H24N2O4S/c1-21-18(24)15(12-14-8-4-3-5-9-14)16(13-25-2)20-19(21)26-11-7-6-10-17(22)23/h3-5,8-9H,6-7,10-13H2,1-2H3,(H,22,23)
InChIKeyGPGRWDKZJVNWQH-UHFFFAOYSA-N
MW376.48 g/mol
LogP2.86
Rot. Bonds10

About 5-[5-benzyl-4-(methoxymethyl)-1-methyl-6-oxopyrimidin-2-yl]sulfanylpentanoic acid

5-[5-benzyl-4-(methoxymethyl)-1-methyl-6-oxopyrimidin-2-yl]sulfanylpentanoic acid (PubChem CID 42737905) has the molecular formula C19H24N2O4S and a molecular weight of 376.48 g/mol. Its IUPAC name is 5-[5-benzyl-4-(methoxymethyl)-1-methyl-6-oxopyrimidin-2-yl]sulfanylpentanoic acid.

Molecular Properties

Compound Name5-[5-benzyl-4-(methoxymethyl)-1-methyl-6-oxopyrimidin-2-yl]sulfanylpentanoic acid
PubChem CID42737905
Molecular FormulaC19H24N2O4S
Molecular Weight376.48 g/mol
Exact Mass376.15
IUPAC Name5-[5-benzyl-4-(methoxymethyl)-1-methyl-6-oxopyrimidin-2-yl]sulfanylpentanoic acid
SMILESCOCc1nc(SCCCCC(=O)O)n(C)c(=O)c1Cc1ccccc1
InChIInChI=1S/C19H24N2O4S/c1-21-18(24)15(12-14-8-4-3-5-9-14)16(13-25-2)20-19(21)26-11-7-6-10-17(22)23/h3-5,8-9H,6-7,10-13H2,1-2H3,(H,22,23)
InChIKeyGPGRWDKZJVNWQH-UHFFFAOYSA-N
XLogP2.86
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 52.86
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

5-[5-benzyl-4-(methoxymethyl)-1-methyl-6-oxopyrimidin-2-yl]sulfanyl-N-[2-(2,4-dichlorophenyl)ethyl]pentanamide
CID 42658893
2-[5-benzyl-4-(methoxymethyl)-1-methyl-6-oxopyrimidin-2-yl]sulfanyl-N-cyclopropylacetamide
CID 42739836
5-benzyl-6-(methoxymethyl)-3-methyl-2-[4-[4-(4-nitrophenyl)piperazin-1-yl]-4-oxobutyl]sulfanylpyrimidin-4-one
CID 5227109
2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-5-benzyl-6-(methoxymethyl)-3-methylpyrimidin-4-one
CID 42739824
5-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-cyclohexylpentanamide
CID 42738597
5-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-(1,2-diphenylethyl)pentanamide
CID 42658695
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
2-[5-benzyl-4-(methoxymethyl)-1-methyl-6-oxopyrimidin-2-yl]sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]hexanamide
CID 3528819
N-(1,3-benzodioxol-5-ylmethyl)-5-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylpentanamide
CID 42738618
5-benzyl-2-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-oxobutyl]sulfanyl-3,6-dimethylpyrimidin-4-one
CID 42738630
5-[1,4-dimethyl-5-[(3-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanyl-N-propylpentanamide
CID 42739580

Frequently Asked Questions

What is the IUPAC name of 5-[5-benzyl-4-(methoxymethyl)-1-methyl-6-oxopyrimidin-2-yl]sulfanylpentanoic acid?
The IUPAC name of 5-[5-benzyl-4-(methoxymethyl)-1-methyl-6-oxopyrimidin-2-yl]sulfanylpentanoic acid (CID 42737905) is 5-[5-benzyl-4-(methoxymethyl)-1-methyl-6-oxopyrimidin-2-yl]sulfanylpentanoic acid.
What is the SMILES notation for 5-[5-benzyl-4-(methoxymethyl)-1-methyl-6-oxopyrimidin-2-yl]sulfanylpentanoic acid?
The canonical SMILES for 5-[5-benzyl-4-(methoxymethyl)-1-methyl-6-oxopyrimidin-2-yl]sulfanylpentanoic acid is COCc1nc(SCCCCC(=O)O)n(C)c(=O)c1Cc1ccccc1.
What is the InChIKey of 5-[5-benzyl-4-(methoxymethyl)-1-methyl-6-oxopyrimidin-2-yl]sulfanylpentanoic acid?
The InChIKey is GPGRWDKZJVNWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O4S/c1-21-18(24)15(12-14-8-4-3-5-9-14)16(13-25-2)20-19(21)26-11-7-6-10-17(22)23/h3-5,8-9H,6-7,10-13H2,1-2H3,(H,22,23).
What are the key properties of 5-[5-benzyl-4-(methoxymethyl)-1-methyl-6-oxopyrimidin-2-yl]sulfanylpentanoic acid?
5-[5-benzyl-4-(methoxymethyl)-1-methyl-6-oxopyrimidin-2-yl]sulfanylpentanoic acid has a molecular weight of 376.48 g/mol, XLogP of 2.86, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-benzyl-4-(methoxymethyl)-1-methyl-6-oxopyrimidin-2-yl]sulfanylpentanoic acid is sourced from PubChem (CID 42737905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).