2-ethylsulfanyl-5-[(2-ethylsulfanyl-4-hydroxy-6-oxo-1H-pyrimidin-5-yl)-(3-methoxyphenyl)methyl]-4-hydroxy-1H-pyrimidin-6-one

C20H22N4O5S2 — CID 2930240

IUPAC2-ethylsulfanyl-5-[(2-ethylsulfanyl-4-hydroxy-6-oxo-1H-pyrimidin-5-yl)-(3-methoxyphenyl)methyl]-4-hydroxy-1H-pyrimidin-6-one
SMILESCCSc1nc(O)c(C(c2cccc(OC)c2)c2c(O)nc(SCC)[nH]c2=O)c(=O)[nH]1
InChIInChI=1S/C20H22N4O5S2/c1-4-30-19-21-15(25)13(16(26)22-19)12(10-7-6-8-11(9-10)29-3)14-17(27)23-20(31-5-2)24-18(14)28/h6-9,12H,4-5H2,1-3H3,(H2,21,22,25,26)(H2,23,24,27,28)
InChIKeyYFEFMQHFMWWMCL-UHFFFAOYSA-N
MW462.55 g/mol
LogP2.68
Rot. Bonds8

About 2-ethylsulfanyl-5-[(2-ethylsulfanyl-4-hydroxy-6-oxo-1H-pyrimidin-5-yl)-(3-methoxyphenyl)methyl]-4-hydroxy-1H-pyrimidin-6-one

2-ethylsulfanyl-5-[(2-ethylsulfanyl-4-hydroxy-6-oxo-1H-pyrimidin-5-yl)-(3-methoxyphenyl)methyl]-4-hydroxy-1H-pyrimidin-6-one (PubChem CID 2930240) has the molecular formula C20H22N4O5S2 and a molecular weight of 462.55 g/mol. Its IUPAC name is 2-ethylsulfanyl-5-[(2-ethylsulfanyl-4-hydroxy-6-oxo-1H-pyrimidin-5-yl)-(3-methoxyphenyl)methyl]-4-hydroxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-ethylsulfanyl-5-[(2-ethylsulfanyl-4-hydroxy-6-oxo-1H-pyrimidin-5-yl)-(3-methoxyphenyl)methyl]-4-hydroxy-1H-pyrimidin-6-one
PubChem CID2930240
Molecular FormulaC20H22N4O5S2
Molecular Weight462.55 g/mol
Exact Mass462.10
IUPAC Name2-ethylsulfanyl-5-[(2-ethylsulfanyl-4-hydroxy-6-oxo-1H-pyrimidin-5-yl)-(3-methoxyphenyl)methyl]-4-hydroxy-1H-pyrimidin-6-one
SMILESCCSc1nc(O)c(C(c2cccc(OC)c2)c2c(O)nc(SCC)[nH]c2=O)c(=O)[nH]1
InChIInChI=1S/C20H22N4O5S2/c1-4-30-19-21-15(25)13(16(26)22-19)12(10-7-6-8-11(9-10)29-3)14-17(27)23-20(31-5-2)24-18(14)28/h6-9,12H,4-5H2,1-3H3,(H2,21,22,25,26)(H2,23,24,27,28)
InChIKeyYFEFMQHFMWWMCL-UHFFFAOYSA-N
XLogP2.68
TPSA141.19 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
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

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-5-[(2-ethylsulfanyl-4-hydroxy-6-oxo-1H-pyrimidin-5-yl)-(3-methoxyphenyl)methyl]-4-hydroxy-1H-pyrimidin-6-one?
The IUPAC name of 2-ethylsulfanyl-5-[(2-ethylsulfanyl-4-hydroxy-6-oxo-1H-pyrimidin-5-yl)-(3-methoxyphenyl)methyl]-4-hydroxy-1H-pyrimidin-6-one (CID 2930240) is 2-ethylsulfanyl-5-[(2-ethylsulfanyl-4-hydroxy-6-oxo-1H-pyrimidin-5-yl)-(3-methoxyphenyl)methyl]-4-hydroxy-1H-pyrimidin-6-one.
What is the SMILES notation for 2-ethylsulfanyl-5-[(2-ethylsulfanyl-4-hydroxy-6-oxo-1H-pyrimidin-5-yl)-(3-methoxyphenyl)methyl]-4-hydroxy-1H-pyrimidin-6-one?
The canonical SMILES for 2-ethylsulfanyl-5-[(2-ethylsulfanyl-4-hydroxy-6-oxo-1H-pyrimidin-5-yl)-(3-methoxyphenyl)methyl]-4-hydroxy-1H-pyrimidin-6-one is CCSc1nc(O)c(C(c2cccc(OC)c2)c2c(O)nc(SCC)[nH]c2=O)c(=O)[nH]1.
What is the InChIKey of 2-ethylsulfanyl-5-[(2-ethylsulfanyl-4-hydroxy-6-oxo-1H-pyrimidin-5-yl)-(3-methoxyphenyl)methyl]-4-hydroxy-1H-pyrimidin-6-one?
The InChIKey is YFEFMQHFMWWMCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O5S2/c1-4-30-19-21-15(25)13(16(26)22-19)12(10-7-6-8-11(9-10)29-3)14-17(27)23-20(31-5-2)24-18(14)28/h6-9,12H,4-5H2,1-3H3,(H2,21,22,25,26)(H2,23,24,27,28).
What are the key properties of 2-ethylsulfanyl-5-[(2-ethylsulfanyl-4-hydroxy-6-oxo-1H-pyrimidin-5-yl)-(3-methoxyphenyl)methyl]-4-hydroxy-1H-pyrimidin-6-one?
2-ethylsulfanyl-5-[(2-ethylsulfanyl-4-hydroxy-6-oxo-1H-pyrimidin-5-yl)-(3-methoxyphenyl)methyl]-4-hydroxy-1H-pyrimidin-6-one has a molecular weight of 462.55 g/mol, XLogP of 2.68, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-5-[(2-ethylsulfanyl-4-hydroxy-6-oxo-1H-pyrimidin-5-yl)-(3-methoxyphenyl)methyl]-4-hydroxy-1H-pyrimidin-6-one is sourced from PubChem (CID 2930240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).