1-[[5-(hydroxymethyl)cyclopenten-1-yl]methyl]-6-phenylsulfanyl-5-propan-2-ylpyrimidine-2,4-dione

C20H24N2O3S — CID 139827468

IUPAC1-[[5-(hydroxymethyl)cyclopenten-1-yl]methyl]-6-phenylsulfanyl-5-propan-2-ylpyrimidine-2,4-dione
SMILESCC(C)c1c(Sc2ccccc2)n(CC2=CCCC2CO)c(=O)[nH]c1=O
InChIInChI=1S/C20H24N2O3S/c1-13(2)17-18(24)21-20(25)22(11-14-7-6-8-15(14)12-23)19(17)26-16-9-4-3-5-10-16/h3-5,7,9-10,13,15,23H,6,8,11-12H2,1-2H3,(H,21,24,25)
InChIKeyDBHRTMBYDVBZBH-UHFFFAOYSA-N
MW372.49 g/mol
LogP3.14
Rot. Bonds6

About 1-[[5-(hydroxymethyl)cyclopenten-1-yl]methyl]-6-phenylsulfanyl-5-propan-2-ylpyrimidine-2,4-dione

1-[[5-(hydroxymethyl)cyclopenten-1-yl]methyl]-6-phenylsulfanyl-5-propan-2-ylpyrimidine-2,4-dione (PubChem CID 139827468) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is 1-[[5-(hydroxymethyl)cyclopenten-1-yl]methyl]-6-phenylsulfanyl-5-propan-2-ylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[[5-(hydroxymethyl)cyclopenten-1-yl]methyl]-6-phenylsulfanyl-5-propan-2-ylpyrimidine-2,4-dione
PubChem CID139827468
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC Name1-[[5-(hydroxymethyl)cyclopenten-1-yl]methyl]-6-phenylsulfanyl-5-propan-2-ylpyrimidine-2,4-dione
SMILESCC(C)c1c(Sc2ccccc2)n(CC2=CCCC2CO)c(=O)[nH]c1=O
InChIInChI=1S/C20H24N2O3S/c1-13(2)17-18(24)21-20(25)22(11-14-7-6-8-15(14)12-23)19(17)26-16-9-4-3-5-10-16/h3-5,7,9-10,13,15,23H,6,8,11-12H2,1-2H3,(H,21,24,25)
InChIKeyDBHRTMBYDVBZBH-UHFFFAOYSA-N
XLogP3.14
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(3,5-dimethylphenyl)sulfanyl-1-(hydroxymethyl)-5-propan-2-ylpyrimidine-2,4-dione
CID 101098996
2-[[6-(3,5-dimethylphenyl)sulfanyl-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]methyl]benzonitrile
CID 15957722
1-(ethoxymethyl)-6-naphthalen-2-ylsulfanyl-5-propan-2-ylpyrimidine-2,4-dione
CID 11773106
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methylcyclohex-3-ene-1-carboxamide
CID 51151302
1-[(E)-but-2-enyl]-5-ethyl-6-phenylsulfanylpyrimidine-2,4-dione
CID 18925233
6-chloro-1-(2-phenylethoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione
CID 11244192
1-[(2-dimethylsilyloxy-3,3-dimethylbutoxy)methyl]-5-ethyl-6-phenylsulfanylpyrimidine-2,4-dione
CID 173322574
6-(4-chlorophenyl)sulfanyl-5-cyclopropyl-1-(phenylmethoxymethyl)pyrimidine-2,4-dione
CID 170855492
5-methyl-1-(2-pentan-2-yloxyethoxymethyl)-6-phenylsulfanylpyrimidine-2,4-dione
CID 57348140
1-(2-hydroxyethoxymethyl)-5-methyl-6-phenylsulfanyl-4-sulfanylidenepyrimidin-2-one
CID 3000316
6-benzyl-1-[[(E)-4-hydroxybut-2-enoxy]methyl]-5-propan-2-ylpyrimidine-2,4-dione
CID 24884730
1-(2,3-dihydro-1H-inden-2-yl)-6-hydroxy-5-propan-2-ylpyrimidine-2,4-dione
CID 107851480

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(hydroxymethyl)cyclopenten-1-yl]methyl]-6-phenylsulfanyl-5-propan-2-ylpyrimidine-2,4-dione?
The IUPAC name of 1-[[5-(hydroxymethyl)cyclopenten-1-yl]methyl]-6-phenylsulfanyl-5-propan-2-ylpyrimidine-2,4-dione (CID 139827468) is 1-[[5-(hydroxymethyl)cyclopenten-1-yl]methyl]-6-phenylsulfanyl-5-propan-2-ylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[[5-(hydroxymethyl)cyclopenten-1-yl]methyl]-6-phenylsulfanyl-5-propan-2-ylpyrimidine-2,4-dione?
The canonical SMILES for 1-[[5-(hydroxymethyl)cyclopenten-1-yl]methyl]-6-phenylsulfanyl-5-propan-2-ylpyrimidine-2,4-dione is CC(C)c1c(Sc2ccccc2)n(CC2=CCCC2CO)c(=O)[nH]c1=O.
What is the InChIKey of 1-[[5-(hydroxymethyl)cyclopenten-1-yl]methyl]-6-phenylsulfanyl-5-propan-2-ylpyrimidine-2,4-dione?
The InChIKey is DBHRTMBYDVBZBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S/c1-13(2)17-18(24)21-20(25)22(11-14-7-6-8-15(14)12-23)19(17)26-16-9-4-3-5-10-16/h3-5,7,9-10,13,15,23H,6,8,11-12H2,1-2H3,(H,21,24,25).
What are the key properties of 1-[[5-(hydroxymethyl)cyclopenten-1-yl]methyl]-6-phenylsulfanyl-5-propan-2-ylpyrimidine-2,4-dione?
1-[[5-(hydroxymethyl)cyclopenten-1-yl]methyl]-6-phenylsulfanyl-5-propan-2-ylpyrimidine-2,4-dione has a molecular weight of 372.49 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(hydroxymethyl)cyclopenten-1-yl]methyl]-6-phenylsulfanyl-5-propan-2-ylpyrimidine-2,4-dione is sourced from PubChem (CID 139827468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).