1-[(2-dimethylsilyloxy-3,3-dimethylbutoxy)methyl]-5-ethyl-6-phenylsulfanylpyrimidine-2,4-dione

C21H32N2O4SSi — CID 173322574

IUPAC1-[(2-dimethylsilyloxy-3,3-dimethylbutoxy)methyl]-5-ethyl-6-phenylsulfanylpyrimidine-2,4-dione
SMILESCCc1c(Sc2ccccc2)n(COCC(O[SiH](C)C)C(C)(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C21H32N2O4SSi/c1-7-16-18(24)22-20(25)23(19(16)28-15-11-9-8-10-12-15)14-26-13-17(21(2,3)4)27-29(5)6/h8-12,17,29H,7,13-14H2,1-6H3,(H,22,24,25)
InChIKeyPIBWWSCEYCNRKW-UHFFFAOYSA-N
MW436.65 g/mol
LogP3.64
Rot. Bonds9

About 1-[(2-dimethylsilyloxy-3,3-dimethylbutoxy)methyl]-5-ethyl-6-phenylsulfanylpyrimidine-2,4-dione

1-[(2-dimethylsilyloxy-3,3-dimethylbutoxy)methyl]-5-ethyl-6-phenylsulfanylpyrimidine-2,4-dione (PubChem CID 173322574) has the molecular formula C21H32N2O4SSi and a molecular weight of 436.65 g/mol. Its IUPAC name is 1-[(2-dimethylsilyloxy-3,3-dimethylbutoxy)methyl]-5-ethyl-6-phenylsulfanylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2-dimethylsilyloxy-3,3-dimethylbutoxy)methyl]-5-ethyl-6-phenylsulfanylpyrimidine-2,4-dione
PubChem CID173322574
Molecular FormulaC21H32N2O4SSi
Molecular Weight436.65 g/mol
Exact Mass436.19
IUPAC Name1-[(2-dimethylsilyloxy-3,3-dimethylbutoxy)methyl]-5-ethyl-6-phenylsulfanylpyrimidine-2,4-dione
SMILESCCc1c(Sc2ccccc2)n(COCC(O[SiH](C)C)C(C)(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C21H32N2O4SSi/c1-7-16-18(24)22-20(25)23(19(16)28-15-11-9-8-10-12-15)14-26-13-17(21(2,3)4)27-29(5)6/h8-12,17,29H,7,13-14H2,1-6H3,(H,22,24,25)
InChIKeyPIBWWSCEYCNRKW-UHFFFAOYSA-N
XLogP3.64
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.65
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-Isopropyl-1-ethoxymethyl-6-(phenylthio)uracil
CID 5495
5-Ethyl-1-ethoxymethyl-6-(phenylthio)uracil
CID 64997
5-Ethyl-1-((2-hydroxyethoxy)methyl)-6-(phenylthio)uracil
CID 452931
5-Isopropyl-1-((2-hydroxyethoxy)methyl)-6-(phenylthio)uracil
CID 453731
5-Ethyl-1-((isopropyloxy)methyl)-6-(phenylthio)uracil
CID 454559
1-((2-Methoxyethoxy)methyl)-6-(phenylthio)thymine
CID 453101
5-Allyl-1-((2-hydroxyethoxy)methyl)-6-(phenylthio)uracil
CID 453724
1-(((2-Pentyloxy)ethoxy)methyl)-6-(phenylthio)thymine
CID 454544
1-Butoxymethyl-6-(phenylthio)thymine
CID 454546
5-Ethyl-1-(cyclohexyloxy)methyl)-6-(phenylthio)uracil
CID 454560
1-(2-((TrimethylSilyl)ethoxy)methyl)-6-(phenylthio)thymine
CID 454547
1-[2-[Tert-butyl(dimethyl)silyl]oxyethoxymethyl]-6-phenylsulfanylpyrimidine-2,4-dione
CID 14541482

Frequently Asked Questions

What is the IUPAC name of 1-[(2-dimethylsilyloxy-3,3-dimethylbutoxy)methyl]-5-ethyl-6-phenylsulfanylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2-dimethylsilyloxy-3,3-dimethylbutoxy)methyl]-5-ethyl-6-phenylsulfanylpyrimidine-2,4-dione (CID 173322574) is 1-[(2-dimethylsilyloxy-3,3-dimethylbutoxy)methyl]-5-ethyl-6-phenylsulfanylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2-dimethylsilyloxy-3,3-dimethylbutoxy)methyl]-5-ethyl-6-phenylsulfanylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2-dimethylsilyloxy-3,3-dimethylbutoxy)methyl]-5-ethyl-6-phenylsulfanylpyrimidine-2,4-dione is CCc1c(Sc2ccccc2)n(COCC(O[SiH](C)C)C(C)(C)C)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(2-dimethylsilyloxy-3,3-dimethylbutoxy)methyl]-5-ethyl-6-phenylsulfanylpyrimidine-2,4-dione?
The InChIKey is PIBWWSCEYCNRKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O4SSi/c1-7-16-18(24)22-20(25)23(19(16)28-15-11-9-8-10-12-15)14-26-13-17(21(2,3)4)27-29(5)6/h8-12,17,29H,7,13-14H2,1-6H3,(H,22,24,25).
What are the key properties of 1-[(2-dimethylsilyloxy-3,3-dimethylbutoxy)methyl]-5-ethyl-6-phenylsulfanylpyrimidine-2,4-dione?
1-[(2-dimethylsilyloxy-3,3-dimethylbutoxy)methyl]-5-ethyl-6-phenylsulfanylpyrimidine-2,4-dione has a molecular weight of 436.65 g/mol, XLogP of 3.64, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-dimethylsilyloxy-3,3-dimethylbutoxy)methyl]-5-ethyl-6-phenylsulfanylpyrimidine-2,4-dione is sourced from PubChem (CID 173322574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).