2-ethylsulfanyl-5-[(2-ethylsulfanyl-4-hydroxy-6-oxo-1H-pyrimidin-5-yl)-(4-propan-2-ylphenyl)methyl]-4-hydroxy-1H-pyrimidin-6-one

C22H26N4O4S2 — CID 2927827

IUPAC2-ethylsulfanyl-5-[(2-ethylsulfanyl-4-hydroxy-6-oxo-1H-pyrimidin-5-yl)-(4-propan-2-ylphenyl)methyl]-4-hydroxy-1H-pyrimidin-6-one
SMILESCCSc1nc(O)c(C(c2ccc(C(C)C)cc2)c2c(O)nc(SCC)[nH]c2=O)c(=O)[nH]1
InChIInChI=1S/C22H26N4O4S2/c1-5-31-21-23-17(27)15(18(28)24-21)14(13-9-7-12(8-10-13)11(3)4)16-19(29)25-22(32-6-2)26-20(16)30/h7-11,14H,5-6H2,1-4H3,(H2,23,24,27,28)(H2,25,26,29,30)
InChIKeyIBLWROPEWUOYGK-UHFFFAOYSA-N
MW474.61 g/mol
LogP3.79
Rot. Bonds8

About 2-ethylsulfanyl-5-[(2-ethylsulfanyl-4-hydroxy-6-oxo-1H-pyrimidin-5-yl)-(4-propan-2-ylphenyl)methyl]-4-hydroxy-1H-pyrimidin-6-one

2-ethylsulfanyl-5-[(2-ethylsulfanyl-4-hydroxy-6-oxo-1H-pyrimidin-5-yl)-(4-propan-2-ylphenyl)methyl]-4-hydroxy-1H-pyrimidin-6-one (PubChem CID 2927827) has the molecular formula C22H26N4O4S2 and a molecular weight of 474.61 g/mol. Its IUPAC name is 2-ethylsulfanyl-5-[(2-ethylsulfanyl-4-hydroxy-6-oxo-1H-pyrimidin-5-yl)-(4-propan-2-ylphenyl)methyl]-4-hydroxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-ethylsulfanyl-5-[(2-ethylsulfanyl-4-hydroxy-6-oxo-1H-pyrimidin-5-yl)-(4-propan-2-ylphenyl)methyl]-4-hydroxy-1H-pyrimidin-6-one
PubChem CID2927827
Molecular FormulaC22H26N4O4S2
Molecular Weight474.61 g/mol
Exact Mass474.14
IUPAC Name2-ethylsulfanyl-5-[(2-ethylsulfanyl-4-hydroxy-6-oxo-1H-pyrimidin-5-yl)-(4-propan-2-ylphenyl)methyl]-4-hydroxy-1H-pyrimidin-6-one
SMILESCCSc1nc(O)c(C(c2ccc(C(C)C)cc2)c2c(O)nc(SCC)[nH]c2=O)c(=O)[nH]1
InChIInChI=1S/C22H26N4O4S2/c1-5-31-21-23-17(27)15(18(28)24-21)14(13-9-7-12(8-10-13)11(3)4)16-19(29)25-22(32-6-2)26-20(16)30/h7-11,14H,5-6H2,1-4H3,(H2,23,24,27,28)(H2,25,26,29,30)
InChIKeyIBLWROPEWUOYGK-UHFFFAOYSA-N
XLogP3.79
TPSA131.96 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 53.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-5-[(2-ethylsulfanyl-4-hydroxy-6-oxo-1H-pyrimidin-5-yl)-(4-propan-2-ylphenyl)methyl]-4-hydroxy-1H-pyrimidin-6-one?
The IUPAC name of 2-ethylsulfanyl-5-[(2-ethylsulfanyl-4-hydroxy-6-oxo-1H-pyrimidin-5-yl)-(4-propan-2-ylphenyl)methyl]-4-hydroxy-1H-pyrimidin-6-one (CID 2927827) is 2-ethylsulfanyl-5-[(2-ethylsulfanyl-4-hydroxy-6-oxo-1H-pyrimidin-5-yl)-(4-propan-2-ylphenyl)methyl]-4-hydroxy-1H-pyrimidin-6-one.
What is the SMILES notation for 2-ethylsulfanyl-5-[(2-ethylsulfanyl-4-hydroxy-6-oxo-1H-pyrimidin-5-yl)-(4-propan-2-ylphenyl)methyl]-4-hydroxy-1H-pyrimidin-6-one?
The canonical SMILES for 2-ethylsulfanyl-5-[(2-ethylsulfanyl-4-hydroxy-6-oxo-1H-pyrimidin-5-yl)-(4-propan-2-ylphenyl)methyl]-4-hydroxy-1H-pyrimidin-6-one is CCSc1nc(O)c(C(c2ccc(C(C)C)cc2)c2c(O)nc(SCC)[nH]c2=O)c(=O)[nH]1.
What is the InChIKey of 2-ethylsulfanyl-5-[(2-ethylsulfanyl-4-hydroxy-6-oxo-1H-pyrimidin-5-yl)-(4-propan-2-ylphenyl)methyl]-4-hydroxy-1H-pyrimidin-6-one?
The InChIKey is IBLWROPEWUOYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4S2/c1-5-31-21-23-17(27)15(18(28)24-21)14(13-9-7-12(8-10-13)11(3)4)16-19(29)25-22(32-6-2)26-20(16)30/h7-11,14H,5-6H2,1-4H3,(H2,23,24,27,28)(H2,25,26,29,30).
What are the key properties of 2-ethylsulfanyl-5-[(2-ethylsulfanyl-4-hydroxy-6-oxo-1H-pyrimidin-5-yl)-(4-propan-2-ylphenyl)methyl]-4-hydroxy-1H-pyrimidin-6-one?
2-ethylsulfanyl-5-[(2-ethylsulfanyl-4-hydroxy-6-oxo-1H-pyrimidin-5-yl)-(4-propan-2-ylphenyl)methyl]-4-hydroxy-1H-pyrimidin-6-one has a molecular weight of 474.61 g/mol, XLogP of 3.79, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-5-[(2-ethylsulfanyl-4-hydroxy-6-oxo-1H-pyrimidin-5-yl)-(4-propan-2-ylphenyl)methyl]-4-hydroxy-1H-pyrimidin-6-one is sourced from PubChem (CID 2927827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).