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'}

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

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Launch Full Analysis

Related Compounds

1-butan-2-yl-5-[(1-butan-2-yl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)-pyridin-2-ylmethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 3150881
6-hydroxy-5-[[6-hydroxy-1-(4-methoxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-5-yl]-pyridin-2-ylmethyl]-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one
CID 124530452
1-(2-ethoxyphenyl)-5-[[1-(2-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]-pyridin-2-ylmethyl]-6-hydroxypyrimidine-2,4-dione
CID 124530437
6-hydroxy-5-[[6-hydroxy-2,4-dioxo-1-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-pyridin-2-ylmethyl]-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione
CID 124598307
2-(dipyridin-2-ylmethyl)pyridine
CID 10332212
1-ethyl-6-hydroxy-5-[(E)-pyrrol-2-ylidenemethyl]-2-sulfanylidenepyrimidin-4-one
CID 135446797
1-ethyl-6-hydroxy-2-sulfanylidene-5-[(1R)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]pyrimidin-4-one
CID 7441666
3-(1-pyridin-2-ylethyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 43396381
1-ethyl-6-hydroxy-2-sulfanylidene-5-[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]pyrimidin-4-one
CID 906929
5-[[4-[bis(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]phenyl]-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 43834908
4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-pyridin-2-ylmethyl]chromen-2-one
CID 54682197
2-(3-ethyl-2-oxobenzimidazol-1-yl)-N-[(1R)-1-pyridin-2-ylethyl]acetamide
CID 51648189

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).