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

C24H26N4O4S2 — CID 2927960

IUPAC4-hydroxy-5-[(4-hydroxy-6-oxo-2-prop-2-enylsulfanyl-1H-pyrimidin-5-yl)-(4-propan-2-ylphenyl)methyl]-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one
SMILESC=CCSc1nc(O)c(C(c2ccc(C(C)C)cc2)c2c(O)nc(SCC=C)[nH]c2=O)c(=O)[nH]1
InChIInChI=1S/C24H26N4O4S2/c1-5-11-33-23-25-19(29)17(20(30)26-23)16(15-9-7-14(8-10-15)13(3)4)18-21(31)27-24(28-22(18)32)34-12-6-2/h5-10,13,16H,1-2,11-12H2,3-4H3,(H2,25,26,29,30)(H2,27,28,31,32)
InChIKeyHJGBWUMUEIPBPK-UHFFFAOYSA-N
MW498.63 g/mol
LogP4.12
Rot. Bonds10

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

4-hydroxy-5-[(4-hydroxy-6-oxo-2-prop-2-enylsulfanyl-1H-pyrimidin-5-yl)-(4-propan-2-ylphenyl)methyl]-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one (PubChem CID 2927960) has the molecular formula C24H26N4O4S2 and a molecular weight of 498.63 g/mol. Its IUPAC name is 4-hydroxy-5-[(4-hydroxy-6-oxo-2-prop-2-enylsulfanyl-1H-pyrimidin-5-yl)-(4-propan-2-ylphenyl)methyl]-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-hydroxy-5-[(4-hydroxy-6-oxo-2-prop-2-enylsulfanyl-1H-pyrimidin-5-yl)-(4-propan-2-ylphenyl)methyl]-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one
PubChem CID2927960
Molecular FormulaC24H26N4O4S2
Molecular Weight498.63 g/mol
Exact Mass498.14
IUPAC Name4-hydroxy-5-[(4-hydroxy-6-oxo-2-prop-2-enylsulfanyl-1H-pyrimidin-5-yl)-(4-propan-2-ylphenyl)methyl]-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one
SMILESC=CCSc1nc(O)c(C(c2ccc(C(C)C)cc2)c2c(O)nc(SCC=C)[nH]c2=O)c(=O)[nH]1
InChIInChI=1S/C24H26N4O4S2/c1-5-11-33-23-25-19(29)17(20(30)26-23)16(15-9-7-14(8-10-15)13(3)4)18-21(31)27-24(28-22(18)32)34-12-6-2/h5-10,13,16H,1-2,11-12H2,3-4H3,(H2,25,26,29,30)(H2,27,28,31,32)
InChIKeyHJGBWUMUEIPBPK-UHFFFAOYSA-N
XLogP4.12
TPSA131.96 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.63
LogP ≤ 54.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-[(4-hydroxy-6-oxo-2-prop-2-enylsulfanyl-1H-pyrimidin-5-yl)-(4-propan-2-ylphenyl)methyl]-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-hydroxy-5-[(4-hydroxy-6-oxo-2-prop-2-enylsulfanyl-1H-pyrimidin-5-yl)-(4-propan-2-ylphenyl)methyl]-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one (CID 2927960) is 4-hydroxy-5-[(4-hydroxy-6-oxo-2-prop-2-enylsulfanyl-1H-pyrimidin-5-yl)-(4-propan-2-ylphenyl)methyl]-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-hydroxy-5-[(4-hydroxy-6-oxo-2-prop-2-enylsulfanyl-1H-pyrimidin-5-yl)-(4-propan-2-ylphenyl)methyl]-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-hydroxy-5-[(4-hydroxy-6-oxo-2-prop-2-enylsulfanyl-1H-pyrimidin-5-yl)-(4-propan-2-ylphenyl)methyl]-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one is C=CCSc1nc(O)c(C(c2ccc(C(C)C)cc2)c2c(O)nc(SCC=C)[nH]c2=O)c(=O)[nH]1.
What is the InChIKey of 4-hydroxy-5-[(4-hydroxy-6-oxo-2-prop-2-enylsulfanyl-1H-pyrimidin-5-yl)-(4-propan-2-ylphenyl)methyl]-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is HJGBWUMUEIPBPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O4S2/c1-5-11-33-23-25-19(29)17(20(30)26-23)16(15-9-7-14(8-10-15)13(3)4)18-21(31)27-24(28-22(18)32)34-12-6-2/h5-10,13,16H,1-2,11-12H2,3-4H3,(H2,25,26,29,30)(H2,27,28,31,32).
What are the key properties of 4-hydroxy-5-[(4-hydroxy-6-oxo-2-prop-2-enylsulfanyl-1H-pyrimidin-5-yl)-(4-propan-2-ylphenyl)methyl]-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one?
4-hydroxy-5-[(4-hydroxy-6-oxo-2-prop-2-enylsulfanyl-1H-pyrimidin-5-yl)-(4-propan-2-ylphenyl)methyl]-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 498.63 g/mol, XLogP of 4.12, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-[(4-hydroxy-6-oxo-2-prop-2-enylsulfanyl-1H-pyrimidin-5-yl)-(4-propan-2-ylphenyl)methyl]-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 2927960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).