2-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-5-[(4-ethoxyphenyl)methyl]-4-hydroxy-1H-pyrimidin-6-one

C21H21BrN2O4S — CID 34089058

IUPAC2-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-5-[(4-ethoxyphenyl)methyl]-4-hydroxy-1H-pyrimidin-6-one
SMILESCCOc1ccc(Cc2c(O)nc(SCc3ccc(OC)c(Br)c3)[nH]c2=O)cc1
InChIInChI=1S/C21H21BrN2O4S/c1-3-28-15-7-4-13(5-8-15)10-16-19(25)23-21(24-20(16)26)29-12-14-6-9-18(27-2)17(22)11-14/h4-9,11H,3,10,12H2,1-2H3,(H2,23,24,25,26)
InChIKeyITXBIFHKCGSPHB-UHFFFAOYSA-N
MW477.38 g/mol
LogP4.53
Rot. Bonds8

About 2-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-5-[(4-ethoxyphenyl)methyl]-4-hydroxy-1H-pyrimidin-6-one

2-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-5-[(4-ethoxyphenyl)methyl]-4-hydroxy-1H-pyrimidin-6-one (PubChem CID 34089058) has the molecular formula C21H21BrN2O4S and a molecular weight of 477.38 g/mol. Its IUPAC name is 2-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-5-[(4-ethoxyphenyl)methyl]-4-hydroxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-5-[(4-ethoxyphenyl)methyl]-4-hydroxy-1H-pyrimidin-6-one
PubChem CID34089058
Molecular FormulaC21H21BrN2O4S
Molecular Weight477.38 g/mol
Exact Mass476.04
IUPAC Name2-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-5-[(4-ethoxyphenyl)methyl]-4-hydroxy-1H-pyrimidin-6-one
SMILESCCOc1ccc(Cc2c(O)nc(SCc3ccc(OC)c(Br)c3)[nH]c2=O)cc1
InChIInChI=1S/C21H21BrN2O4S/c1-3-28-15-7-4-13(5-8-15)10-16-19(25)23-21(24-20(16)26)29-12-14-6-9-18(27-2)17(22)11-14/h4-9,11H,3,10,12H2,1-2H3,(H2,23,24,25,26)
InChIKeyITXBIFHKCGSPHB-UHFFFAOYSA-N
XLogP4.53
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.38
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-5-[(4-ethoxyphenyl)methyl]-4-hydroxy-1H-pyrimidin-6-one?
The IUPAC name of 2-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-5-[(4-ethoxyphenyl)methyl]-4-hydroxy-1H-pyrimidin-6-one (CID 34089058) is 2-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-5-[(4-ethoxyphenyl)methyl]-4-hydroxy-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-5-[(4-ethoxyphenyl)methyl]-4-hydroxy-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-5-[(4-ethoxyphenyl)methyl]-4-hydroxy-1H-pyrimidin-6-one is CCOc1ccc(Cc2c(O)nc(SCc3ccc(OC)c(Br)c3)[nH]c2=O)cc1.
What is the InChIKey of 2-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-5-[(4-ethoxyphenyl)methyl]-4-hydroxy-1H-pyrimidin-6-one?
The InChIKey is ITXBIFHKCGSPHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN2O4S/c1-3-28-15-7-4-13(5-8-15)10-16-19(25)23-21(24-20(16)26)29-12-14-6-9-18(27-2)17(22)11-14/h4-9,11H,3,10,12H2,1-2H3,(H2,23,24,25,26).
What are the key properties of 2-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-5-[(4-ethoxyphenyl)methyl]-4-hydroxy-1H-pyrimidin-6-one?
2-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-5-[(4-ethoxyphenyl)methyl]-4-hydroxy-1H-pyrimidin-6-one has a molecular weight of 477.38 g/mol, XLogP of 4.53, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-methoxyphenyl)methylsulfanyl]-5-[(4-ethoxyphenyl)methyl]-4-hydroxy-1H-pyrimidin-6-one is sourced from PubChem (CID 34089058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).