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

C19H20N4O6S2 — CID 2929496

IUPAC5-[(2,5-dimethoxyphenyl)-(4-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)methyl]-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one
SMILESCOc1ccc(OC)c(C(c2c(O)nc(SC)[nH]c2=O)c2c(O)nc(SC)[nH]c2=O)c1
InChIInChI=1S/C19H20N4O6S2/c1-28-8-5-6-10(29-2)9(7-8)11(12-14(24)20-18(30-3)21-15(12)25)13-16(26)22-19(31-4)23-17(13)27/h5-7,11H,1-4H3,(H2,20,21,24,25)(H2,22,23,26,27)
InChIKeyPRMHTWMZDHYMIW-UHFFFAOYSA-N
MW464.53 g/mol
LogP1.91
Rot. Bonds7

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

5-[(2,5-dimethoxyphenyl)-(4-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)methyl]-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one (PubChem CID 2929496) has the molecular formula C19H20N4O6S2 and a molecular weight of 464.53 g/mol. Its IUPAC name is 5-[(2,5-dimethoxyphenyl)-(4-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)methyl]-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[(2,5-dimethoxyphenyl)-(4-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)methyl]-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one
PubChem CID2929496
Molecular FormulaC19H20N4O6S2
Molecular Weight464.53 g/mol
Exact Mass464.08
IUPAC Name5-[(2,5-dimethoxyphenyl)-(4-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)methyl]-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one
SMILESCOc1ccc(OC)c(C(c2c(O)nc(SC)[nH]c2=O)c2c(O)nc(SC)[nH]c2=O)c1
InChIInChI=1S/C19H20N4O6S2/c1-28-8-5-6-10(29-2)9(7-8)11(12-14(24)20-18(30-3)21-15(12)25)13-16(26)22-19(31-4)23-17(13)27/h5-7,11H,1-4H3,(H2,20,21,24,25)(H2,22,23,26,27)
InChIKeyPRMHTWMZDHYMIW-UHFFFAOYSA-N
XLogP1.91
TPSA150.42 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 51.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,5-dimethoxyphenyl)-(4-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)methyl]-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 5-[(2,5-dimethoxyphenyl)-(4-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)methyl]-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one (CID 2929496) is 5-[(2,5-dimethoxyphenyl)-(4-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)methyl]-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[(2,5-dimethoxyphenyl)-(4-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)methyl]-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-[(2,5-dimethoxyphenyl)-(4-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)methyl]-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one is COc1ccc(OC)c(C(c2c(O)nc(SC)[nH]c2=O)c2c(O)nc(SC)[nH]c2=O)c1.
What is the InChIKey of 5-[(2,5-dimethoxyphenyl)-(4-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)methyl]-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is PRMHTWMZDHYMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O6S2/c1-28-8-5-6-10(29-2)9(7-8)11(12-14(24)20-18(30-3)21-15(12)25)13-16(26)22-19(31-4)23-17(13)27/h5-7,11H,1-4H3,(H2,20,21,24,25)(H2,22,23,26,27).
What are the key properties of 5-[(2,5-dimethoxyphenyl)-(4-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)methyl]-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one?
5-[(2,5-dimethoxyphenyl)-(4-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)methyl]-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 464.53 g/mol, XLogP of 1.91, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,5-dimethoxyphenyl)-(4-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)methyl]-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 2929496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).