1-ethyl-5-[(1-ethyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)-pyridin-2-ylmethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one

C18H19N5O4S2 — CID 3150884

IUPAC1-ethyl-5-[(1-ethyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)-pyridin-2-ylmethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESCCn1c(O)c(C(c2ccccn2)c2c(O)n(CC)c(=S)[nH]c2=O)c(=O)[nH]c1=S
InChIInChI=1S/C18H19N5O4S2/c1-3-22-15(26)11(13(24)20-17(22)28)10(9-7-5-6-8-19-9)12-14(25)21-18(29)23(4-2)16(12)27/h5-8,10,26-27H,3-4H2,1-2H3,(H,20,24,28)(H,21,25,29)
InChIKeyOMZQFGKSYOGZAG-UHFFFAOYSA-N
MW433.52 g/mol
LogP2.15
Rot. Bonds5

About 1-ethyl-5-[(1-ethyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)-pyridin-2-ylmethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one

1-ethyl-5-[(1-ethyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)-pyridin-2-ylmethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one (PubChem CID 3150884) has the molecular formula C18H19N5O4S2 and a molecular weight of 433.52 g/mol. Its IUPAC name is 1-ethyl-5-[(1-ethyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)-pyridin-2-ylmethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-ethyl-5-[(1-ethyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)-pyridin-2-ylmethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
PubChem CID3150884
Molecular FormulaC18H19N5O4S2
Molecular Weight433.52 g/mol
Exact Mass433.09
IUPAC Name1-ethyl-5-[(1-ethyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)-pyridin-2-ylmethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESCCn1c(O)c(C(c2ccccn2)c2c(O)n(CC)c(=S)[nH]c2=O)c(=O)[nH]c1=S
InChIInChI=1S/C18H19N5O4S2/c1-3-22-15(26)11(13(24)20-17(22)28)10(9-7-5-6-8-19-9)12-14(25)21-18(29)23(4-2)16(12)27/h5-8,10,26-27H,3-4H2,1-2H3,(H,20,24,28)(H,21,25,29)
InChIKeyOMZQFGKSYOGZAG-UHFFFAOYSA-N
XLogP2.15
TPSA128.93 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.52
LogP ≤ 52.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-[(1-ethyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)-pyridin-2-ylmethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-ethyl-5-[(1-ethyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)-pyridin-2-ylmethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one (CID 3150884) is 1-ethyl-5-[(1-ethyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)-pyridin-2-ylmethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-ethyl-5-[(1-ethyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)-pyridin-2-ylmethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-ethyl-5-[(1-ethyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)-pyridin-2-ylmethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one is CCn1c(O)c(C(c2ccccn2)c2c(O)n(CC)c(=S)[nH]c2=O)c(=O)[nH]c1=S.
What is the InChIKey of 1-ethyl-5-[(1-ethyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)-pyridin-2-ylmethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The InChIKey is OMZQFGKSYOGZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O4S2/c1-3-22-15(26)11(13(24)20-17(22)28)10(9-7-5-6-8-19-9)12-14(25)21-18(29)23(4-2)16(12)27/h5-8,10,26-27H,3-4H2,1-2H3,(H,20,24,28)(H,21,25,29).
What are the key properties of 1-ethyl-5-[(1-ethyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)-pyridin-2-ylmethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
1-ethyl-5-[(1-ethyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)-pyridin-2-ylmethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one has a molecular weight of 433.52 g/mol, XLogP of 2.15, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-[(1-ethyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)-pyridin-2-ylmethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 3150884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).