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

C18H18N4O5S2 — CID 11836370

IUPAC4-hydroxy-5-[(4-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-(2-methoxyphenyl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one
SMILESCOc1ccccc1C(c1c(O)nc(SC)[nH]c1=O)c1c(O)nc(SC)[nH]c1=O
InChIInChI=1S/C18H18N4O5S2/c1-27-9-7-5-4-6-8(9)10(11-13(23)19-17(28-2)20-14(11)24)12-15(25)21-18(29-3)22-16(12)26/h4-7,10H,1-3H3,(H2,19,20,23,24)(H2,21,22,25,26)
InChIKeyMAPMJAMOBHRLQI-UHFFFAOYSA-N
MW434.50 g/mol
LogP1.90
Rot. Bonds6

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

4-hydroxy-5-[(4-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-(2-methoxyphenyl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one (PubChem CID 11836370) has the molecular formula C18H18N4O5S2 and a molecular weight of 434.50 g/mol. Its IUPAC name is 4-hydroxy-5-[(4-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-(2-methoxyphenyl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-hydroxy-5-[(4-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-(2-methoxyphenyl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one
PubChem CID11836370
Molecular FormulaC18H18N4O5S2
Molecular Weight434.50 g/mol
Exact Mass434.07
IUPAC Name4-hydroxy-5-[(4-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-(2-methoxyphenyl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one
SMILESCOc1ccccc1C(c1c(O)nc(SC)[nH]c1=O)c1c(O)nc(SC)[nH]c1=O
InChIInChI=1S/C18H18N4O5S2/c1-27-9-7-5-4-6-8(9)10(11-13(23)19-17(28-2)20-14(11)24)12-15(25)21-18(29-3)22-16(12)26/h4-7,10H,1-3H3,(H2,19,20,23,24)(H2,21,22,25,26)
InChIKeyMAPMJAMOBHRLQI-UHFFFAOYSA-N
XLogP1.90
TPSA141.19 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 51.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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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)-(2-methoxyphenyl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-hydroxy-5-[(4-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-(2-methoxyphenyl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one (CID 11836370) is 4-hydroxy-5-[(4-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-(2-methoxyphenyl)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)-(2-methoxyphenyl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-hydroxy-5-[(4-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-(2-methoxyphenyl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one is COc1ccccc1C(c1c(O)nc(SC)[nH]c1=O)c1c(O)nc(SC)[nH]c1=O.
What is the InChIKey of 4-hydroxy-5-[(4-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-(2-methoxyphenyl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is MAPMJAMOBHRLQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O5S2/c1-27-9-7-5-4-6-8(9)10(11-13(23)19-17(28-2)20-14(11)24)12-15(25)21-18(29-3)22-16(12)26/h4-7,10H,1-3H3,(H2,19,20,23,24)(H2,21,22,25,26).
What are the key properties of 4-hydroxy-5-[(4-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-(2-methoxyphenyl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one?
4-hydroxy-5-[(4-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-(2-methoxyphenyl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 434.50 g/mol, XLogP of 1.90, 6 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)-(2-methoxyphenyl)methyl]-2-methylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 11836370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).