N-[(Z)-[4-hydroxy-1,3-bis(2-methylphenyl)-6-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]pyridine-4-carboxamide

C25H21N5O3S — CID 135959337

IUPACN-[(Z)-[4-hydroxy-1,3-bis(2-methylphenyl)-6-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]pyridine-4-carboxamide
SMILESCc1ccccc1-n1c(O)c(/C=N\NC(=O)c2ccncc2)c(=O)n(-c2ccccc2C)c1=S
InChIInChI=1S/C25H21N5O3S/c1-16-7-3-5-9-20(16)29-23(32)19(15-27-28-22(31)18-11-13-26-14-12-18)24(33)30(25(29)34)21-10-6-4-8-17(21)2/h3-15,32H,1-2H3,(H,28,31)/b27-15-
InChIKeyUXWFLILQANMCCP-DICXZTSXSA-N
MW471.54 g/mol
LogP3.84
Rot. Bonds5

About N-[(Z)-[4-hydroxy-1,3-bis(2-methylphenyl)-6-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]pyridine-4-carboxamide

N-[(Z)-[4-hydroxy-1,3-bis(2-methylphenyl)-6-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]pyridine-4-carboxamide (PubChem CID 135959337) has the molecular formula C25H21N5O3S and a molecular weight of 471.54 g/mol. Its IUPAC name is N-[(Z)-[4-hydroxy-1,3-bis(2-methylphenyl)-6-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(Z)-[4-hydroxy-1,3-bis(2-methylphenyl)-6-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]pyridine-4-carboxamide
PubChem CID135959337
Molecular FormulaC25H21N5O3S
Molecular Weight471.54 g/mol
Exact Mass471.14
IUPAC NameN-[(Z)-[4-hydroxy-1,3-bis(2-methylphenyl)-6-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]pyridine-4-carboxamide
SMILESCc1ccccc1-n1c(O)c(/C=N\NC(=O)c2ccncc2)c(=O)n(-c2ccccc2C)c1=S
InChIInChI=1S/C25H21N5O3S/c1-16-7-3-5-9-20(16)29-23(32)19(15-27-28-22(31)18-11-13-26-14-12-18)24(33)30(25(29)34)21-10-6-4-8-17(21)2/h3-15,32H,1-2H3,(H,28,31)/b27-15-
InChIKeyUXWFLILQANMCCP-DICXZTSXSA-N
XLogP3.84
TPSA101.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

N-[(E)-(4-hydroxy-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]pyridine-4-carboxamide
CID 135420822
N-[(E)-(6-hydroxy-1-methyl-4-oxo-3-phenyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]pyridine-4-carboxamide
CID 135450467
2-hydroxy-N-[(Z)-[4-hydroxy-1,3-bis(2-methoxyphenyl)-6-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]benzamide
CID 135650693
N-[(Z)-[1-(2-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]pyridine-4-carboxamide
CID 137289259
N-[(2-methylphenyl)methylideneamino]pyridine-4-carboxamide
CID 690992
6-hydroxy-1,3-bis(2-methylphenyl)-5-(piperidin-1-yliminomethyl)-2-sulfanylidenepyrimidin-4-one
CID 1390151
N-[(E)-(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]benzamide
CID 135432776
6-hydroxy-1,3-bis(2-methylphenyl)-5-(morpholin-4-yliminomethyl)-2-sulfanylidenepyrimidin-4-one
CID 1418714
N-[(E)-[1-(3-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]pyridine-4-carboxamide
CID 135469715
N-[(9-methyl-4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylideneamino]pyridine-4-carboxamide
CID 2307745
N-[(E)-(6-hydroxy-4-methyl-2-oxochromen-5-yl)methylideneamino]pyridine-4-carboxamide
CID 136650800
N-[(E)-[2-hydroxy-6-(hydroxymethyl)-3-methylphenyl]methylideneamino]pyridine-4-carboxamide
CID 138395659

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[4-hydroxy-1,3-bis(2-methylphenyl)-6-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]pyridine-4-carboxamide?
The IUPAC name of N-[(Z)-[4-hydroxy-1,3-bis(2-methylphenyl)-6-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]pyridine-4-carboxamide (CID 135959337) is N-[(Z)-[4-hydroxy-1,3-bis(2-methylphenyl)-6-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]pyridine-4-carboxamide.
What is the SMILES notation for N-[(Z)-[4-hydroxy-1,3-bis(2-methylphenyl)-6-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]pyridine-4-carboxamide?
The canonical SMILES for N-[(Z)-[4-hydroxy-1,3-bis(2-methylphenyl)-6-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]pyridine-4-carboxamide is Cc1ccccc1-n1c(O)c(/C=N\NC(=O)c2ccncc2)c(=O)n(-c2ccccc2C)c1=S.
What is the InChIKey of N-[(Z)-[4-hydroxy-1,3-bis(2-methylphenyl)-6-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]pyridine-4-carboxamide?
The InChIKey is UXWFLILQANMCCP-DICXZTSXSA-N. The full InChI is InChI=1S/C25H21N5O3S/c1-16-7-3-5-9-20(16)29-23(32)19(15-27-28-22(31)18-11-13-26-14-12-18)24(33)30(25(29)34)21-10-6-4-8-17(21)2/h3-15,32H,1-2H3,(H,28,31)/b27-15-.
What are the key properties of N-[(Z)-[4-hydroxy-1,3-bis(2-methylphenyl)-6-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]pyridine-4-carboxamide?
N-[(Z)-[4-hydroxy-1,3-bis(2-methylphenyl)-6-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]pyridine-4-carboxamide has a molecular weight of 471.54 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[4-hydroxy-1,3-bis(2-methylphenyl)-6-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]pyridine-4-carboxamide is sourced from PubChem (CID 135959337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).