4-hydroxy-N-[(3-methoxyphenyl)methyl]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxamide

C25H21N3O4S — CID 155525473

IUPAC4-hydroxy-N-[(3-methoxyphenyl)methyl]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxamide
SMILESCOc1cccc(CNC(=O)c2c(O)n(-c3ccccc3)c(=S)n(-c3ccccc3)c2=O)c1
InChIInChI=1S/C25H21N3O4S/c1-32-20-14-8-9-17(15-20)16-26-22(29)21-23(30)27(18-10-4-2-5-11-18)25(33)28(24(21)31)19-12-6-3-7-13-19/h2-15,30H,16H2,1H3,(H,26,29)
InChIKeyXUNGBPJSJSVXEZ-UHFFFAOYSA-N
MW459.53 g/mol
LogP4.00
Rot. Bonds6

About 4-hydroxy-N-[(3-methoxyphenyl)methyl]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxamide

4-hydroxy-N-[(3-methoxyphenyl)methyl]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxamide (PubChem CID 155525473) has the molecular formula C25H21N3O4S and a molecular weight of 459.53 g/mol. Its IUPAC name is 4-hydroxy-N-[(3-methoxyphenyl)methyl]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-hydroxy-N-[(3-methoxyphenyl)methyl]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxamide
PubChem CID155525473
Molecular FormulaC25H21N3O4S
Molecular Weight459.53 g/mol
Exact Mass459.13
IUPAC Name4-hydroxy-N-[(3-methoxyphenyl)methyl]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxamide
SMILESCOc1cccc(CNC(=O)c2c(O)n(-c3ccccc3)c(=S)n(-c3ccccc3)c2=O)c1
InChIInChI=1S/C25H21N3O4S/c1-32-20-14-8-9-17(15-20)16-26-22(29)21-23(30)27(18-10-4-2-5-11-18)25(33)28(24(21)31)19-12-6-3-7-13-19/h2-15,30H,16H2,1H3,(H,26,29)
InChIKeyXUNGBPJSJSVXEZ-UHFFFAOYSA-N
XLogP4.00
TPSA85.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-hydroxy-N-[(3-methoxyphenyl)methyl]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxamide 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 4-hydroxy-N-[(3-methoxyphenyl)methyl]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxamide?
The IUPAC name of 4-hydroxy-N-[(3-methoxyphenyl)methyl]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxamide (CID 155525473) is 4-hydroxy-N-[(3-methoxyphenyl)methyl]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxamide.
What is the SMILES notation for 4-hydroxy-N-[(3-methoxyphenyl)methyl]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxamide?
The canonical SMILES for 4-hydroxy-N-[(3-methoxyphenyl)methyl]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxamide is COc1cccc(CNC(=O)c2c(O)n(-c3ccccc3)c(=S)n(-c3ccccc3)c2=O)c1.
What is the InChIKey of 4-hydroxy-N-[(3-methoxyphenyl)methyl]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxamide?
The InChIKey is XUNGBPJSJSVXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O4S/c1-32-20-14-8-9-17(15-20)16-26-22(29)21-23(30)27(18-10-4-2-5-11-18)25(33)28(24(21)31)19-12-6-3-7-13-19/h2-15,30H,16H2,1H3,(H,26,29).
What are the key properties of 4-hydroxy-N-[(3-methoxyphenyl)methyl]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxamide?
4-hydroxy-N-[(3-methoxyphenyl)methyl]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxamide has a molecular weight of 459.53 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-N-[(3-methoxyphenyl)methyl]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidine-5-carboxamide is sourced from PubChem (CID 155525473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).