N-[(E)-(6-hydroxy-1-methyl-4-oxo-3-phenyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]pyridine-4-carboxamide

C18H15N5O3S — CID 135450467

IUPACN-[(E)-(6-hydroxy-1-methyl-4-oxo-3-phenyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]pyridine-4-carboxamide
SMILESCn1c(O)c(/C=N/NC(=O)c2ccncc2)c(=O)n(-c2ccccc2)c1=S
InChIInChI=1S/C18H15N5O3S/c1-22-16(25)14(11-20-21-15(24)12-7-9-19-10-8-12)17(26)23(18(22)27)13-5-3-2-4-6-13/h2-11,25H,1H3,(H,21,24)/b20-11+
InChIKeySEEZEZFSWVNVNZ-RGVLZGJSSA-N
MW381.42 g/mol
LogP1.77
Rot. Bonds4

About N-[(E)-(6-hydroxy-1-methyl-4-oxo-3-phenyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]pyridine-4-carboxamide

N-[(E)-(6-hydroxy-1-methyl-4-oxo-3-phenyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]pyridine-4-carboxamide (PubChem CID 135450467) has the molecular formula C18H15N5O3S and a molecular weight of 381.42 g/mol. Its IUPAC name is N-[(E)-(6-hydroxy-1-methyl-4-oxo-3-phenyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-(6-hydroxy-1-methyl-4-oxo-3-phenyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]pyridine-4-carboxamide
PubChem CID135450467
Molecular FormulaC18H15N5O3S
Molecular Weight381.42 g/mol
Exact Mass381.09
IUPAC NameN-[(E)-(6-hydroxy-1-methyl-4-oxo-3-phenyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]pyridine-4-carboxamide
SMILESCn1c(O)c(/C=N/NC(=O)c2ccncc2)c(=O)n(-c2ccccc2)c1=S
InChIInChI=1S/C18H15N5O3S/c1-22-16(25)14(11-20-21-15(24)12-7-9-19-10-8-12)17(26)23(18(22)27)13-5-3-2-4-6-13/h2-11,25H,1H3,(H,21,24)/b20-11+
InChIKeySEEZEZFSWVNVNZ-RGVLZGJSSA-N
XLogP1.77
TPSA101.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.42
LogP ≤ 51.77
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)-(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]benzamide
CID 135432776
N-[(Z)-[4-hydroxy-1,3-bis(2-methylphenyl)-6-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]pyridine-4-carboxamide
CID 135959337
N-[(Z)-[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]pyridine-4-carboxamide
CID 135956875
N-[(E)-[1-(3-chlorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]pyridine-4-carboxamide
CID 135469715
N-[(Z)-[1-(2-fluorophenyl)-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl]methylideneamino]pyridine-4-carboxamide
CID 137289259
N-[(E)-[6-hydroxy-2,4-dioxo-1-(4-propan-2-ylphenyl)pyrimidin-5-yl]methylideneamino]pyridine-4-carboxamide
CID 135451611
N-[[4-[(pyridine-4-carbonylhydrazinylidene)methyl]phenyl]methylideneamino]pyridine-4-carboxamide
CID 1101714
N-[(E)-(6-hydroxy-2,4-dioxo-1-phenylpyrimidin-5-yl)methylideneamino]pyridine-3-carboxamide
CID 135733865
N-[[4-(N-methylanilino)phenyl]methylideneamino]pyridine-4-carboxamide
CID 5149584
N-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methylideneamino]pyridine-3-carboxamide
CID 4661141
N-[(2-methylphenyl)methylideneamino]pyridine-4-carboxamide
CID 690992

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(6-hydroxy-1-methyl-4-oxo-3-phenyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]pyridine-4-carboxamide?
The IUPAC name of N-[(E)-(6-hydroxy-1-methyl-4-oxo-3-phenyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]pyridine-4-carboxamide (CID 135450467) is N-[(E)-(6-hydroxy-1-methyl-4-oxo-3-phenyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]pyridine-4-carboxamide.
What is the SMILES notation for N-[(E)-(6-hydroxy-1-methyl-4-oxo-3-phenyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]pyridine-4-carboxamide?
The canonical SMILES for N-[(E)-(6-hydroxy-1-methyl-4-oxo-3-phenyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]pyridine-4-carboxamide is Cn1c(O)c(/C=N/NC(=O)c2ccncc2)c(=O)n(-c2ccccc2)c1=S.
What is the InChIKey of N-[(E)-(6-hydroxy-1-methyl-4-oxo-3-phenyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]pyridine-4-carboxamide?
The InChIKey is SEEZEZFSWVNVNZ-RGVLZGJSSA-N. The full InChI is InChI=1S/C18H15N5O3S/c1-22-16(25)14(11-20-21-15(24)12-7-9-19-10-8-12)17(26)23(18(22)27)13-5-3-2-4-6-13/h2-11,25H,1H3,(H,21,24)/b20-11+.
What are the key properties of N-[(E)-(6-hydroxy-1-methyl-4-oxo-3-phenyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]pyridine-4-carboxamide?
N-[(E)-(6-hydroxy-1-methyl-4-oxo-3-phenyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]pyridine-4-carboxamide has a molecular weight of 381.42 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(6-hydroxy-1-methyl-4-oxo-3-phenyl-2-sulfanylidenepyrimidin-5-yl)methylideneamino]pyridine-4-carboxamide is sourced from PubChem (CID 135450467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).