N-[(E)-[1-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]pyridine-4-carboxamide

C18H14FN5O3S — CID 135469789

IUPACN-[(E)-[1-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]pyridine-4-carboxamide
SMILESO=C(N/N=C/c1c(O)n(Cc2ccc(F)cc2)c(=S)[nH]c1=O)c1ccncc1
InChIInChI=1S/C18H14FN5O3S/c19-13-3-1-11(2-4-13)10-24-17(27)14(16(26)22-18(24)28)9-21-23-15(25)12-5-7-20-8-6-12/h1-9,27H,10H2,(H,23,25)(H,22,26,28)/b21-9+
InChIKeyOVUJPUSCLVMRLI-ZVBGSRNCSA-N
MW399.41 g/mol
LogP1.96
Rot. Bonds5

About N-[(E)-[1-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]pyridine-4-carboxamide

N-[(E)-[1-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]pyridine-4-carboxamide (PubChem CID 135469789) has the molecular formula C18H14FN5O3S and a molecular weight of 399.41 g/mol. Its IUPAC name is N-[(E)-[1-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-[1-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]pyridine-4-carboxamide
PubChem CID135469789
Molecular FormulaC18H14FN5O3S
Molecular Weight399.41 g/mol
Exact Mass399.08
IUPAC NameN-[(E)-[1-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]pyridine-4-carboxamide
SMILESO=C(N/N=C/c1c(O)n(Cc2ccc(F)cc2)c(=S)[nH]c1=O)c1ccncc1
InChIInChI=1S/C18H14FN5O3S/c19-13-3-1-11(2-4-13)10-24-17(27)14(16(26)22-18(24)28)9-21-23-15(25)12-5-7-20-8-6-12/h1-9,27H,10H2,(H,23,25)(H,22,26,28)/b21-9+
InChIKeyOVUJPUSCLVMRLI-ZVBGSRNCSA-N
XLogP1.96
TPSA112.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-[(E)-[1-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]pyridine-4-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 N-[(E)-[1-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]pyridine-4-carboxamide?
The IUPAC name of N-[(E)-[1-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]pyridine-4-carboxamide (CID 135469789) is N-[(E)-[1-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]pyridine-4-carboxamide.
What is the SMILES notation for N-[(E)-[1-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]pyridine-4-carboxamide?
The canonical SMILES for N-[(E)-[1-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]pyridine-4-carboxamide is O=C(N/N=C/c1c(O)n(Cc2ccc(F)cc2)c(=S)[nH]c1=O)c1ccncc1.
What is the InChIKey of N-[(E)-[1-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]pyridine-4-carboxamide?
The InChIKey is OVUJPUSCLVMRLI-ZVBGSRNCSA-N. The full InChI is InChI=1S/C18H14FN5O3S/c19-13-3-1-11(2-4-13)10-24-17(27)14(16(26)22-18(24)28)9-21-23-15(25)12-5-7-20-8-6-12/h1-9,27H,10H2,(H,23,25)(H,22,26,28)/b21-9+.
What are the key properties of N-[(E)-[1-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]pyridine-4-carboxamide?
N-[(E)-[1-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]pyridine-4-carboxamide has a molecular weight of 399.41 g/mol, XLogP of 1.96, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[1-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]pyridine-4-carboxamide is sourced from PubChem (CID 135469789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).