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

C20H22N4O5S2 — CID 3546683

IUPAC4-hydroxy-5-[(4-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-(4-propan-2-yloxyphenyl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one
SMILESCSc1nc(O)c(C(c2ccc(OC(C)C)cc2)c2c(O)nc(SC)[nH]c2=O)c(=O)[nH]1
InChIInChI=1S/C20H22N4O5S2/c1-9(2)29-11-7-5-10(6-8-11)12(13-15(25)21-19(30-3)22-16(13)26)14-17(27)23-20(31-4)24-18(14)28/h5-9,12H,1-4H3,(H2,21,22,25,26)(H2,23,24,27,28)
InChIKeyLXDSQMKSZOETSR-UHFFFAOYSA-N
MW462.55 g/mol
LogP2.68
Rot. Bonds7

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

4-hydroxy-5-[(4-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-(4-propan-2-yloxyphenyl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one (PubChem CID 3546683) has the molecular formula C20H22N4O5S2 and a molecular weight of 462.55 g/mol. Its IUPAC name is 4-hydroxy-5-[(4-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-(4-propan-2-yloxyphenyl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-hydroxy-5-[(4-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-(4-propan-2-yloxyphenyl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one
PubChem CID3546683
Molecular FormulaC20H22N4O5S2
Molecular Weight462.55 g/mol
Exact Mass462.10
IUPAC Name4-hydroxy-5-[(4-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-(4-propan-2-yloxyphenyl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one
SMILESCSc1nc(O)c(C(c2ccc(OC(C)C)cc2)c2c(O)nc(SC)[nH]c2=O)c(=O)[nH]1
InChIInChI=1S/C20H22N4O5S2/c1-9(2)29-11-7-5-10(6-8-11)12(13-15(25)21-19(30-3)22-16(13)26)14-17(27)23-20(31-4)24-18(14)28/h5-9,12H,1-4H3,(H2,21,22,25,26)(H2,23,24,27,28)
InChIKeyLXDSQMKSZOETSR-UHFFFAOYSA-N
XLogP2.68
TPSA141.19 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 4-hydroxy-5-[(4-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-(4-propan-2-yloxyphenyl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-[(4-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-(4-propan-2-yloxyphenyl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-hydroxy-5-[(4-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-(4-propan-2-yloxyphenyl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one (CID 3546683) is 4-hydroxy-5-[(4-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-(4-propan-2-yloxyphenyl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-hydroxy-5-[(4-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-(4-propan-2-yloxyphenyl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-hydroxy-5-[(4-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-(4-propan-2-yloxyphenyl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one is CSc1nc(O)c(C(c2ccc(OC(C)C)cc2)c2c(O)nc(SC)[nH]c2=O)c(=O)[nH]1.
What is the InChIKey of 4-hydroxy-5-[(4-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-(4-propan-2-yloxyphenyl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is LXDSQMKSZOETSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O5S2/c1-9(2)29-11-7-5-10(6-8-11)12(13-15(25)21-19(30-3)22-16(13)26)14-17(27)23-20(31-4)24-18(14)28/h5-9,12H,1-4H3,(H2,21,22,25,26)(H2,23,24,27,28).
What are the key properties of 4-hydroxy-5-[(4-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-(4-propan-2-yloxyphenyl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one?
4-hydroxy-5-[(4-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-(4-propan-2-yloxyphenyl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 462.55 g/mol, XLogP of 2.68, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-[(4-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-(4-propan-2-yloxyphenyl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 3546683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).