5-[[1-(4-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylidene]-6-imino-1,3-dimethyl-1,3-diazinane-2,4-dione

C17H14ClN5O4S — CID 136656438

IUPAC5-[[1-(4-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylidene]-6-imino-1,3-dimethyl-1,3-diazinane-2,4-dione
SMILES[H]/N=C1/C(=Cc2c(O)n(-c3ccc(Cl)cc3)c(=S)[nH]c2=O)C(=O)N(C)C(=O)N1C
InChIInChI=1S/C17H14ClN5O4S/c1-21-12(19)10(14(25)22(2)17(21)27)7-11-13(24)20-16(28)23(15(11)26)9-5-3-8(18)4-6-9/h3-7,19,26H,1-2H3,(H,20,24,28)/b10-7?,19-12-
InChIKeyCDVDWJTVNRDALV-KNRHDFNYSA-N
MW419.85 g/mol
LogP2.14
Rot. Bonds2

About 5-[[1-(4-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylidene]-6-imino-1,3-dimethyl-1,3-diazinane-2,4-dione

5-[[1-(4-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylidene]-6-imino-1,3-dimethyl-1,3-diazinane-2,4-dione (PubChem CID 136656438) has the molecular formula C17H14ClN5O4S and a molecular weight of 419.85 g/mol. Its IUPAC name is 5-[[1-(4-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylidene]-6-imino-1,3-dimethyl-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name5-[[1-(4-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylidene]-6-imino-1,3-dimethyl-1,3-diazinane-2,4-dione
PubChem CID136656438
Molecular FormulaC17H14ClN5O4S
Molecular Weight419.85 g/mol
Exact Mass419.05
IUPAC Name5-[[1-(4-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylidene]-6-imino-1,3-dimethyl-1,3-diazinane-2,4-dione
SMILES[H]/N=C1/C(=Cc2c(O)n(-c3ccc(Cl)cc3)c(=S)[nH]c2=O)C(=O)N(C)C(=O)N1C
InChIInChI=1S/C17H14ClN5O4S/c1-21-12(19)10(14(25)22(2)17(21)27)7-11-13(24)20-16(28)23(15(11)26)9-5-3-8(18)4-6-9/h3-7,19,26H,1-2H3,(H,20,24,28)/b10-7?,19-12-
InChIKeyCDVDWJTVNRDALV-KNRHDFNYSA-N
XLogP2.14
TPSA122.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.85
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 5-[[1-(4-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylidene]-6-imino-1,3-dimethyl-1,3-diazinane-2,4-dione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(4-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylidene]-6-imino-1,3-dimethyl-1,3-diazinane-2,4-dione?
The IUPAC name of 5-[[1-(4-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylidene]-6-imino-1,3-dimethyl-1,3-diazinane-2,4-dione (CID 136656438) is 5-[[1-(4-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylidene]-6-imino-1,3-dimethyl-1,3-diazinane-2,4-dione.
What is the SMILES notation for 5-[[1-(4-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylidene]-6-imino-1,3-dimethyl-1,3-diazinane-2,4-dione?
The canonical SMILES for 5-[[1-(4-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylidene]-6-imino-1,3-dimethyl-1,3-diazinane-2,4-dione is [H]/N=C1/C(=Cc2c(O)n(-c3ccc(Cl)cc3)c(=S)[nH]c2=O)C(=O)N(C)C(=O)N1C.
What is the InChIKey of 5-[[1-(4-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylidene]-6-imino-1,3-dimethyl-1,3-diazinane-2,4-dione?
The InChIKey is CDVDWJTVNRDALV-KNRHDFNYSA-N. The full InChI is InChI=1S/C17H14ClN5O4S/c1-21-12(19)10(14(25)22(2)17(21)27)7-11-13(24)20-16(28)23(15(11)26)9-5-3-8(18)4-6-9/h3-7,19,26H,1-2H3,(H,20,24,28)/b10-7?,19-12-.
What are the key properties of 5-[[1-(4-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylidene]-6-imino-1,3-dimethyl-1,3-diazinane-2,4-dione?
5-[[1-(4-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylidene]-6-imino-1,3-dimethyl-1,3-diazinane-2,4-dione has a molecular weight of 419.85 g/mol, XLogP of 2.14, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(4-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylidene]-6-imino-1,3-dimethyl-1,3-diazinane-2,4-dione is sourced from PubChem (CID 136656438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).