5-[(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)-pyridin-4-ylmethyl]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C22H27N5O4S2 — CID 2839856

IUPAC5-[(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)-pyridin-4-ylmethyl]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)C(C(c2ccncc2)c2c(O)n(CC)c(=S)n(CC)c2=O)C(=O)N(CC)C1=S
InChIInChI=1S/C22H27N5O4S2/c1-5-24-17(28)15(18(29)25(6-2)21(24)32)14(13-9-11-23-12-10-13)16-19(30)26(7-3)22(33)27(8-4)20(16)31/h9-12,14-15,30H,5-8H2,1-4H3
InChIKeyGSVIMMZCCCVZHP-UHFFFAOYSA-N
MW489.62 g/mol
LogP2.26
Rot. Bonds7

About 5-[(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)-pyridin-4-ylmethyl]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)-pyridin-4-ylmethyl]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 2839856) has the molecular formula C22H27N5O4S2 and a molecular weight of 489.62 g/mol. Its IUPAC name is 5-[(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)-pyridin-4-ylmethyl]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)-pyridin-4-ylmethyl]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID2839856
Molecular FormulaC22H27N5O4S2
Molecular Weight489.62 g/mol
Exact Mass489.15
IUPAC Name5-[(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)-pyridin-4-ylmethyl]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)C(C(c2ccncc2)c2c(O)n(CC)c(=S)n(CC)c2=O)C(=O)N(CC)C1=S
InChIInChI=1S/C22H27N5O4S2/c1-5-24-17(28)15(18(29)25(6-2)21(24)32)14(13-9-11-23-12-10-13)16-19(30)26(7-3)22(33)27(8-4)20(16)31/h9-12,14-15,30H,5-8H2,1-4H3
InChIKeyGSVIMMZCCCVZHP-UHFFFAOYSA-N
XLogP2.26
TPSA100.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 5-[(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)-pyridin-4-ylmethyl]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-Hydroxy-5-[(6-hydroxy-1-methyl-4-oxo-2-sulfanylidene-5-pyrimidinyl)-(2-pyridinyl)methyl]-1-methyl-2-sulfanylidene-4-pyrimidinone
CID 2928921
5,5'-(4-pyridinylmethylene)bis(6-hydroxy-1,3-dimethyl-2-thioxo-2,3-dihydro-4(1H)-pyrimidinone)
CID 2892101
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-4-ylmethanediyl)bis(1-phenyl-2-thioxodihydropyrimidine-4,6(1H,5H)-dione)
CID 3131532
5,5'-(pyridin-2-ylmethylene)bis(1-(sec-butyl)-6-hydroxy-2-mercaptopyrimidin-4(1H)-one)
CID 3150881
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
1,3-Diethyl-5-(3-pyridylmethylene)-2-thioxo-1,3-dihydropyrimidine-4,6-dione
CID 4195349
1,3-Diethyl-5-(4-pyridylmethylene)-2-thioxo-1,3-dihydropyrimidine-4,6-dione
CID 5189777
2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-methyl-7-pyridin-2-yl[1,2,4]triazolo[4,3-c]pyrimidin-3(2H)-one
CID 53107361
1-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinyl)-N-(3-pyridylmethyl)-3-piperidinecarboxamide
CID 53107409
4,6(1H,5H)-Pyrimidinedione, 5-(5-(1,3-diethylhexahydro-4,6-dioxo-2-thioxo-5-pyrimidinyl)-2,4-pentadien-1-ylidene)-1,3-diethyldihydro-2-thioxo-, compd. with pyridine (1:1)
CID 56842973
5,5'-(4-pyridinylmethylene)bis(6-hydroxy-2-thioxo-2,3-dihydro-4(1H)-pyrimidinone)
CID 2836564

Frequently Asked Questions

What is the IUPAC name of 5-[(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)-pyridin-4-ylmethyl]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)-pyridin-4-ylmethyl]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 2839856) is 5-[(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)-pyridin-4-ylmethyl]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)-pyridin-4-ylmethyl]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)-pyridin-4-ylmethyl]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CCN1C(=O)C(C(c2ccncc2)c2c(O)n(CC)c(=S)n(CC)c2=O)C(=O)N(CC)C1=S.
What is the InChIKey of 5-[(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)-pyridin-4-ylmethyl]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is GSVIMMZCCCVZHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O4S2/c1-5-24-17(28)15(18(29)25(6-2)21(24)32)14(13-9-11-23-12-10-13)16-19(30)26(7-3)22(33)27(8-4)20(16)31/h9-12,14-15,30H,5-8H2,1-4H3.
What are the key properties of 5-[(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)-pyridin-4-ylmethyl]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)-pyridin-4-ylmethyl]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 489.62 g/mol, XLogP of 2.26, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)-pyridin-4-ylmethyl]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 2839856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).