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

C17H15ClN4O4S2 — CID 4199790

IUPAC5-[(2-chlorophenyl)-(4-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)methyl]-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one
SMILESCSc1nc(O)c(C(c2ccccc2Cl)c2c(O)nc(SC)[nH]c2=O)c(=O)[nH]1
InChIInChI=1S/C17H15ClN4O4S2/c1-27-16-19-12(23)10(13(24)20-16)9(7-5-3-4-6-8(7)18)11-14(25)21-17(28-2)22-15(11)26/h3-6,9H,1-2H3,(H2,19,20,23,24)(H2,21,22,25,26)
InChIKeyQIITXPCHMXPSMR-UHFFFAOYSA-N
MW438.92 g/mol
LogP2.54
Rot. Bonds5

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

5-[(2-chlorophenyl)-(4-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)methyl]-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one (PubChem CID 4199790) has the molecular formula C17H15ClN4O4S2 and a molecular weight of 438.92 g/mol. Its IUPAC name is 5-[(2-chlorophenyl)-(4-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)methyl]-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[(2-chlorophenyl)-(4-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)methyl]-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one
PubChem CID4199790
Molecular FormulaC17H15ClN4O4S2
Molecular Weight438.92 g/mol
Exact Mass438.02
IUPAC Name5-[(2-chlorophenyl)-(4-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)methyl]-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one
SMILESCSc1nc(O)c(C(c2ccccc2Cl)c2c(O)nc(SC)[nH]c2=O)c(=O)[nH]1
InChIInChI=1S/C17H15ClN4O4S2/c1-27-16-19-12(23)10(13(24)20-16)9(7-5-3-4-6-8(7)18)11-14(25)21-17(28-2)22-15(11)26/h3-6,9H,1-2H3,(H2,19,20,23,24)(H2,21,22,25,26)
InChIKeyQIITXPCHMXPSMR-UHFFFAOYSA-N
XLogP2.54
TPSA131.96 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.92
LogP ≤ 52.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-chlorophenyl)-(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-chlorophenyl)-(4-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)methyl]-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one (CID 4199790) is 5-[(2-chlorophenyl)-(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-chlorophenyl)-(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-chlorophenyl)-(4-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)methyl]-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one is CSc1nc(O)c(C(c2ccccc2Cl)c2c(O)nc(SC)[nH]c2=O)c(=O)[nH]1.
What is the InChIKey of 5-[(2-chlorophenyl)-(4-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)methyl]-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is QIITXPCHMXPSMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O4S2/c1-27-16-19-12(23)10(13(24)20-16)9(7-5-3-4-6-8(7)18)11-14(25)21-17(28-2)22-15(11)26/h3-6,9H,1-2H3,(H2,19,20,23,24)(H2,21,22,25,26).
What are the key properties of 5-[(2-chlorophenyl)-(4-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)methyl]-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one?
5-[(2-chlorophenyl)-(4-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)methyl]-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 438.92 g/mol, XLogP of 2.54, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chlorophenyl)-(4-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)methyl]-4-hydroxy-2-methylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 4199790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).