N-[4-hydroxy-3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]phenyl]acetamide

C13H13N3O3S — CID 177386993

IUPACN-[4-hydroxy-3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(O)c(Sc2nc(C)cc(=O)[nH]2)c1
InChIInChI=1S/C13H13N3O3S/c1-7-5-12(19)16-13(14-7)20-11-6-9(15-8(2)17)3-4-10(11)18/h3-6,18H,1-2H3,(H,15,17)(H,14,16,19)
InChIKeyYAKRLCOZXLKCIL-UHFFFAOYSA-N
MW291.33 g/mol
LogP1.89
Rot. Bonds3

About N-[4-hydroxy-3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]phenyl]acetamide

N-[4-hydroxy-3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]phenyl]acetamide (PubChem CID 177386993) has the molecular formula C13H13N3O3S and a molecular weight of 291.33 g/mol. Its IUPAC name is N-[4-hydroxy-3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-hydroxy-3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]phenyl]acetamide
PubChem CID177386993
Molecular FormulaC13H13N3O3S
Molecular Weight291.33 g/mol
Exact Mass291.07
IUPAC NameN-[4-hydroxy-3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(O)c(Sc2nc(C)cc(=O)[nH]2)c1
InChIInChI=1S/C13H13N3O3S/c1-7-5-12(19)16-13(14-7)20-11-6-9(15-8(2)17)3-4-10(11)18/h3-6,18H,1-2H3,(H,15,17)(H,14,16,19)
InChIKeyYAKRLCOZXLKCIL-UHFFFAOYSA-N
XLogP1.89
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-acetylphenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135410556
(2R)-N-(4-acetylphenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135783764
2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-methylphenyl)propanamide
CID 136685856
2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[4-(2-methylpropyl)phenyl]acetamide
CID 135461502
(2R)-N-(3-chlorophenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135853449
4-amino-N-ethyl-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzamide
CID 135987401
2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 135412196
2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-6-methylsulfanylbenzoic acid
CID 136695147
2-(5-acetylfuran-2-yl)sulfanyl-4-methyl-1H-pyrimidin-6-one
CID 136907981
N-[4-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]phenyl]acetamide
CID 135509500
ethyl 4-[[(2R)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoyl]amino]benzoate
CID 135829980
4-(1-hydroxyethyl)-3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzonitrile
CID 136706767

Frequently Asked Questions

What is the IUPAC name of N-[4-hydroxy-3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]phenyl]acetamide?
The IUPAC name of N-[4-hydroxy-3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]phenyl]acetamide (CID 177386993) is N-[4-hydroxy-3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]phenyl]acetamide.
What is the SMILES notation for N-[4-hydroxy-3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]phenyl]acetamide?
The canonical SMILES for N-[4-hydroxy-3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]phenyl]acetamide is CC(=O)Nc1ccc(O)c(Sc2nc(C)cc(=O)[nH]2)c1.
What is the InChIKey of N-[4-hydroxy-3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]phenyl]acetamide?
The InChIKey is YAKRLCOZXLKCIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S/c1-7-5-12(19)16-13(14-7)20-11-6-9(15-8(2)17)3-4-10(11)18/h3-6,18H,1-2H3,(H,15,17)(H,14,16,19).
What are the key properties of N-[4-hydroxy-3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]phenyl]acetamide?
N-[4-hydroxy-3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]phenyl]acetamide has a molecular weight of 291.33 g/mol, XLogP of 1.89, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-hydroxy-3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]phenyl]acetamide is sourced from PubChem (CID 177386993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).