5-methyl-1-(2-pentan-2-yloxyethoxymethyl)-6-phenylsulfanylpyrimidine-2,4-dione

C19H26N2O4S — CID 57348140

IUPAC5-methyl-1-(2-pentan-2-yloxyethoxymethyl)-6-phenylsulfanylpyrimidine-2,4-dione
SMILESCCCC(C)OCCOCn1c(Sc2ccccc2)c(C)c(=O)[nH]c1=O
InChIInChI=1S/C19H26N2O4S/c1-4-8-14(2)25-12-11-24-13-21-18(15(3)17(22)20-19(21)23)26-16-9-6-5-7-10-16/h5-7,9-10,14H,4,8,11-13H2,1-3H3,(H,20,22,23)
InChIKeyQJOKRUKECPXFDT-UHFFFAOYSA-N
MW378.49 g/mol
LogP3.18
Rot. Bonds10

About 5-methyl-1-(2-pentan-2-yloxyethoxymethyl)-6-phenylsulfanylpyrimidine-2,4-dione

5-methyl-1-(2-pentan-2-yloxyethoxymethyl)-6-phenylsulfanylpyrimidine-2,4-dione (PubChem CID 57348140) has the molecular formula C19H26N2O4S and a molecular weight of 378.49 g/mol. Its IUPAC name is 5-methyl-1-(2-pentan-2-yloxyethoxymethyl)-6-phenylsulfanylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-methyl-1-(2-pentan-2-yloxyethoxymethyl)-6-phenylsulfanylpyrimidine-2,4-dione
PubChem CID57348140
Molecular FormulaC19H26N2O4S
Molecular Weight378.49 g/mol
Exact Mass378.16
IUPAC Name5-methyl-1-(2-pentan-2-yloxyethoxymethyl)-6-phenylsulfanylpyrimidine-2,4-dione
SMILESCCCC(C)OCCOCn1c(Sc2ccccc2)c(C)c(=O)[nH]c1=O
InChIInChI=1S/C19H26N2O4S/c1-4-8-14(2)25-12-11-24-13-21-18(15(3)17(22)20-19(21)23)26-16-9-6-5-7-10-16/h5-7,9-10,14H,4,8,11-13H2,1-3H3,(H,20,22,23)
InChIKeyQJOKRUKECPXFDT-UHFFFAOYSA-N
XLogP3.18
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.49
LogP ≤ 53.18
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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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(2-pentan-2-yloxyethoxymethyl)-6-phenylsulfanylpyrimidine-2,4-dione?
The IUPAC name of 5-methyl-1-(2-pentan-2-yloxyethoxymethyl)-6-phenylsulfanylpyrimidine-2,4-dione (CID 57348140) is 5-methyl-1-(2-pentan-2-yloxyethoxymethyl)-6-phenylsulfanylpyrimidine-2,4-dione.
What is the SMILES notation for 5-methyl-1-(2-pentan-2-yloxyethoxymethyl)-6-phenylsulfanylpyrimidine-2,4-dione?
The canonical SMILES for 5-methyl-1-(2-pentan-2-yloxyethoxymethyl)-6-phenylsulfanylpyrimidine-2,4-dione is CCCC(C)OCCOCn1c(Sc2ccccc2)c(C)c(=O)[nH]c1=O.
What is the InChIKey of 5-methyl-1-(2-pentan-2-yloxyethoxymethyl)-6-phenylsulfanylpyrimidine-2,4-dione?
The InChIKey is QJOKRUKECPXFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O4S/c1-4-8-14(2)25-12-11-24-13-21-18(15(3)17(22)20-19(21)23)26-16-9-6-5-7-10-16/h5-7,9-10,14H,4,8,11-13H2,1-3H3,(H,20,22,23).
What are the key properties of 5-methyl-1-(2-pentan-2-yloxyethoxymethyl)-6-phenylsulfanylpyrimidine-2,4-dione?
5-methyl-1-(2-pentan-2-yloxyethoxymethyl)-6-phenylsulfanylpyrimidine-2,4-dione has a molecular weight of 378.49 g/mol, XLogP of 3.18, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(2-pentan-2-yloxyethoxymethyl)-6-phenylsulfanylpyrimidine-2,4-dione is sourced from PubChem (CID 57348140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).