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

C16H15N5O4S2 — CID 2928921

IUPAC6-hydroxy-5-[(6-hydroxy-1-methyl-4-oxo-2-sulfanylidenepyrimidin-5-yl)-pyridin-2-ylmethyl]-1-methyl-2-sulfanylidenepyrimidin-4-one
SMILESCn1c(O)c(C(c2ccccn2)c2c(O)n(C)c(=S)[nH]c2=O)c(=O)[nH]c1=S
InChIInChI=1S/C16H15N5O4S2/c1-20-13(24)9(11(22)18-15(20)26)8(7-5-3-4-6-17-7)10-12(23)19-16(27)21(2)14(10)25/h3-6,8,24-25H,1-2H3,(H,18,22,26)(H,19,23,27)
InChIKeyKTLIMRLDAZNZAJ-UHFFFAOYSA-N
MW405.46 g/mol
LogP1.19
Rot. Bonds3

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

6-hydroxy-5-[(6-hydroxy-1-methyl-4-oxo-2-sulfanylidenepyrimidin-5-yl)-pyridin-2-ylmethyl]-1-methyl-2-sulfanylidenepyrimidin-4-one (PubChem CID 2928921) has the molecular formula C16H15N5O4S2 and a molecular weight of 405.46 g/mol. Its IUPAC name is 6-hydroxy-5-[(6-hydroxy-1-methyl-4-oxo-2-sulfanylidenepyrimidin-5-yl)-pyridin-2-ylmethyl]-1-methyl-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name6-hydroxy-5-[(6-hydroxy-1-methyl-4-oxo-2-sulfanylidenepyrimidin-5-yl)-pyridin-2-ylmethyl]-1-methyl-2-sulfanylidenepyrimidin-4-one
PubChem CID2928921
Molecular FormulaC16H15N5O4S2
Molecular Weight405.46 g/mol
Exact Mass405.06
IUPAC Name6-hydroxy-5-[(6-hydroxy-1-methyl-4-oxo-2-sulfanylidenepyrimidin-5-yl)-pyridin-2-ylmethyl]-1-methyl-2-sulfanylidenepyrimidin-4-one
SMILESCn1c(O)c(C(c2ccccn2)c2c(O)n(C)c(=S)[nH]c2=O)c(=O)[nH]c1=S
InChIInChI=1S/C16H15N5O4S2/c1-20-13(24)9(11(22)18-15(20)26)8(7-5-3-4-6-17-7)10-12(23)19-16(27)21(2)14(10)25/h3-6,8,24-25H,1-2H3,(H,18,22,26)(H,19,23,27)
InChIKeyKTLIMRLDAZNZAJ-UHFFFAOYSA-N
XLogP1.19
TPSA128.93 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 51.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(E)-5-(((pyridin-2-ylmethyl)amino)methylene)-2-thioxo-1-(p-tolyl)dihydropyrimidine-4,6(1H,5H)-dione
CID 1400859
(5E)-1-prop-2-enyl-5-[[4-(pyridin-4-ylmethyl)anilino]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1382260
5,5'-(4-pyridinylmethylene)bis(6-hydroxy-1,3-dimethyl-2-thioxo-2,3-dihydro-4(1H)-pyrimidinone)
CID 2892101
6-hydroxy-5-[(6-hydroxy-4-oxo-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)(2-pyridinyl)methyl]-2-thioxo-2,3-dihydro-4(1H)-pyrimidinone
CID 3401187
(5E)-1-cyclohexyl-5-[1-[[2-(3-pyridyl)piperidino]amino]ethylidene]-2-thioxo-hexahydropyrimidine-4,6-quinone
CID 135429732
(E)-1-phenyl-5-(((pyridin-2-ylmethyl)amino)methylene)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
CID 1401189
1-ethyl-5-[(1-ethyl-4-hydroxy-6-oxo-2-sulfanyl-1,6-dihydropyrimidin-5-yl)(pyridin-2-yl)methyl]-6-hydroxy-2-sulfanylpyrimidin-4(1H)-one
CID 3150884
5,5'-(pyridin-2-ylmethylene)bis(1-(sec-butyl)-6-hydroxy-2-mercaptopyrimidin-4(1H)-one)
CID 3150881
(5E)-1-(4-fluorobenzyl)-5-{[(pyridin-3-ylmethyl)amino]methylidene}-2-sulfanylpyrimidine-4,6(1H,5H)-dione
CID 4268394
6-Hydroxy-5-[(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)-pyridin-2-ylmethyl]-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one
CID 5077516
(5E)-1-butyl-5-({[2-(pyridin-3-yl)piperidin-1-yl]amino}methylidene)-2-sulfanylpyrimidine-4,6(1H,5H)-dione
CID 135429729
(5Z)-1-(prop-2-en-1-yl)-5-({[2-(pyridin-3-yl)piperidin-1-yl]amino}methylidene)-2-sulfanylpyrimidine-4,6(1H,5H)-dione
CID 135429733

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5-[(6-hydroxy-1-methyl-4-oxo-2-sulfanylidenepyrimidin-5-yl)-pyridin-2-ylmethyl]-1-methyl-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 6-hydroxy-5-[(6-hydroxy-1-methyl-4-oxo-2-sulfanylidenepyrimidin-5-yl)-pyridin-2-ylmethyl]-1-methyl-2-sulfanylidenepyrimidin-4-one (CID 2928921) is 6-hydroxy-5-[(6-hydroxy-1-methyl-4-oxo-2-sulfanylidenepyrimidin-5-yl)-pyridin-2-ylmethyl]-1-methyl-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 6-hydroxy-5-[(6-hydroxy-1-methyl-4-oxo-2-sulfanylidenepyrimidin-5-yl)-pyridin-2-ylmethyl]-1-methyl-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 6-hydroxy-5-[(6-hydroxy-1-methyl-4-oxo-2-sulfanylidenepyrimidin-5-yl)-pyridin-2-ylmethyl]-1-methyl-2-sulfanylidenepyrimidin-4-one is Cn1c(O)c(C(c2ccccn2)c2c(O)n(C)c(=S)[nH]c2=O)c(=O)[nH]c1=S.
What is the InChIKey of 6-hydroxy-5-[(6-hydroxy-1-methyl-4-oxo-2-sulfanylidenepyrimidin-5-yl)-pyridin-2-ylmethyl]-1-methyl-2-sulfanylidenepyrimidin-4-one?
The InChIKey is KTLIMRLDAZNZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O4S2/c1-20-13(24)9(11(22)18-15(20)26)8(7-5-3-4-6-17-7)10-12(23)19-16(27)21(2)14(10)25/h3-6,8,24-25H,1-2H3,(H,18,22,26)(H,19,23,27).
What are the key properties of 6-hydroxy-5-[(6-hydroxy-1-methyl-4-oxo-2-sulfanylidenepyrimidin-5-yl)-pyridin-2-ylmethyl]-1-methyl-2-sulfanylidenepyrimidin-4-one?
6-hydroxy-5-[(6-hydroxy-1-methyl-4-oxo-2-sulfanylidenepyrimidin-5-yl)-pyridin-2-ylmethyl]-1-methyl-2-sulfanylidenepyrimidin-4-one has a molecular weight of 405.46 g/mol, XLogP of 1.19, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-[(6-hydroxy-1-methyl-4-oxo-2-sulfanylidenepyrimidin-5-yl)-pyridin-2-ylmethyl]-1-methyl-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 2928921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).