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

C22H22N4O4S2 — CID 2929877

IUPAC4-hydroxy-5-[(4-hydroxy-6-oxo-2-prop-2-enylsulfanyl-1H-pyrimidin-5-yl)-(4-methylphenyl)methyl]-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one
SMILESC=CCSc1nc(O)c(C(c2ccc(C)cc2)c2c(O)nc(SCC=C)[nH]c2=O)c(=O)[nH]1
InChIInChI=1S/C22H22N4O4S2/c1-4-10-31-21-23-17(27)15(18(28)24-21)14(13-8-6-12(3)7-9-13)16-19(29)25-22(26-20(16)30)32-11-5-2/h4-9,14H,1-2,10-11H2,3H3,(H2,23,24,27,28)(H2,25,26,29,30)
InChIKeyGZQJBAHBPCIIKI-UHFFFAOYSA-N
MW470.58 g/mol
LogP3.31
Rot. Bonds9

About 4-hydroxy-5-[(4-hydroxy-6-oxo-2-prop-2-enylsulfanyl-1H-pyrimidin-5-yl)-(4-methylphenyl)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-methylphenyl)methyl]-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one (PubChem CID 2929877) has the molecular formula C22H22N4O4S2 and a molecular weight of 470.58 g/mol. Its IUPAC name is 4-hydroxy-5-[(4-hydroxy-6-oxo-2-prop-2-enylsulfanyl-1H-pyrimidin-5-yl)-(4-methylphenyl)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-methylphenyl)methyl]-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one
PubChem CID2929877
Molecular FormulaC22H22N4O4S2
Molecular Weight470.58 g/mol
Exact Mass470.11
IUPAC Name4-hydroxy-5-[(4-hydroxy-6-oxo-2-prop-2-enylsulfanyl-1H-pyrimidin-5-yl)-(4-methylphenyl)methyl]-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one
SMILESC=CCSc1nc(O)c(C(c2ccc(C)cc2)c2c(O)nc(SCC=C)[nH]c2=O)c(=O)[nH]1
InChIInChI=1S/C22H22N4O4S2/c1-4-10-31-21-23-17(27)15(18(28)24-21)14(13-8-6-12(3)7-9-13)16-19(29)25-22(26-20(16)30)32-11-5-2/h4-9,14H,1-2,10-11H2,3H3,(H2,23,24,27,28)(H2,25,26,29,30)
InChIKeyGZQJBAHBPCIIKI-UHFFFAOYSA-N
XLogP3.31
TPSA131.96 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.58
LogP ≤ 53.31
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-methylphenyl)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-methylphenyl)methyl]-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one (CID 2929877) is 4-hydroxy-5-[(4-hydroxy-6-oxo-2-prop-2-enylsulfanyl-1H-pyrimidin-5-yl)-(4-methylphenyl)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-methylphenyl)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-methylphenyl)methyl]-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one is C=CCSc1nc(O)c(C(c2ccc(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-methylphenyl)methyl]-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is GZQJBAHBPCIIKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4S2/c1-4-10-31-21-23-17(27)15(18(28)24-21)14(13-8-6-12(3)7-9-13)16-19(29)25-22(26-20(16)30)32-11-5-2/h4-9,14H,1-2,10-11H2,3H3,(H2,23,24,27,28)(H2,25,26,29,30).
What are the key properties of 4-hydroxy-5-[(4-hydroxy-6-oxo-2-prop-2-enylsulfanyl-1H-pyrimidin-5-yl)-(4-methylphenyl)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-methylphenyl)methyl]-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 470.58 g/mol, XLogP of 3.31, 9 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-methylphenyl)methyl]-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 2929877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).