4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N'-[1-(2-ethoxyethyl)cyclobutanecarbonyl]benzohydrazide

C23H30N4O3S — CID 71846212

IUPAC4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N'-[1-(2-ethoxyethyl)cyclobutanecarbonyl]benzohydrazide
SMILESCCOCCC1(C(=O)NNC(=O)c2ccc(CSc3nc(C)cc(C)n3)cc2)CCC1
InChIInChI=1S/C23H30N4O3S/c1-4-30-13-12-23(10-5-11-23)21(29)27-26-20(28)19-8-6-18(7-9-19)15-31-22-24-16(2)14-17(3)25-22/h6-9,14H,4-5,10-13,15H2,1-3H3,(H,26,28)(H,27,29)
InChIKeyVXWOVUZLIVDWNY-UHFFFAOYSA-N
MW442.59 g/mol
LogP3.74
Rot. Bonds9

About 4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N'-[1-(2-ethoxyethyl)cyclobutanecarbonyl]benzohydrazide

4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N'-[1-(2-ethoxyethyl)cyclobutanecarbonyl]benzohydrazide (PubChem CID 71846212) has the molecular formula C23H30N4O3S and a molecular weight of 442.59 g/mol. Its IUPAC name is 4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N'-[1-(2-ethoxyethyl)cyclobutanecarbonyl]benzohydrazide.

Molecular Properties

Compound Name4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N'-[1-(2-ethoxyethyl)cyclobutanecarbonyl]benzohydrazide
PubChem CID71846212
Molecular FormulaC23H30N4O3S
Molecular Weight442.59 g/mol
Exact Mass442.20
IUPAC Name4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N'-[1-(2-ethoxyethyl)cyclobutanecarbonyl]benzohydrazide
SMILESCCOCCC1(C(=O)NNC(=O)c2ccc(CSc3nc(C)cc(C)n3)cc2)CCC1
InChIInChI=1S/C23H30N4O3S/c1-4-30-13-12-23(10-5-11-23)21(29)27-26-20(28)19-8-6-18(7-9-19)15-31-22-24-16(2)14-17(3)25-22/h6-9,14H,4-5,10-13,15H2,1-3H3,(H,26,28)(H,27,29)
InChIKeyVXWOVUZLIVDWNY-UHFFFAOYSA-N
XLogP3.74
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-3,4,5-triethoxybenzohydrazide
CID 16546764
N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-4-(methylsulfanylmethyl)benzohydrazide
CID 24535754
4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N'-[4-(trifluoromethyl)benzoyl]benzohydrazide
CID 16546762
N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-3-ethylthiophene-2-carbohydrazide
CID 60564442
N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbohydrazide
CID 55331923
N-[2-[2-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]hydrazinyl]-2-oxoethyl]-N-methylmethanesulfonamide
CID 55605135
4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N'-[2-(4-methoxyphenyl)sulfanylpropanoyl]benzohydrazide
CID 55833566
N'-[2-(4-chlorophenoxy)acetyl]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzohydrazide
CID 24535782
N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-2-fluoro-4-methoxybenzohydrazide
CID 35360347
N'-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzohydrazide
CID 43004341
N'-[2-(2-chloro-4-fluorophenoxy)acetyl]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzohydrazide
CID 24535807
N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-1,3-benzodioxole-4-carbohydrazide
CID 55837240

Frequently Asked Questions

What is the IUPAC name of 4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N'-[1-(2-ethoxyethyl)cyclobutanecarbonyl]benzohydrazide?
The IUPAC name of 4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N'-[1-(2-ethoxyethyl)cyclobutanecarbonyl]benzohydrazide (CID 71846212) is 4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N'-[1-(2-ethoxyethyl)cyclobutanecarbonyl]benzohydrazide.
What is the SMILES notation for 4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N'-[1-(2-ethoxyethyl)cyclobutanecarbonyl]benzohydrazide?
The canonical SMILES for 4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N'-[1-(2-ethoxyethyl)cyclobutanecarbonyl]benzohydrazide is CCOCCC1(C(=O)NNC(=O)c2ccc(CSc3nc(C)cc(C)n3)cc2)CCC1.
What is the InChIKey of 4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N'-[1-(2-ethoxyethyl)cyclobutanecarbonyl]benzohydrazide?
The InChIKey is VXWOVUZLIVDWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3S/c1-4-30-13-12-23(10-5-11-23)21(29)27-26-20(28)19-8-6-18(7-9-19)15-31-22-24-16(2)14-17(3)25-22/h6-9,14H,4-5,10-13,15H2,1-3H3,(H,26,28)(H,27,29).
What are the key properties of 4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N'-[1-(2-ethoxyethyl)cyclobutanecarbonyl]benzohydrazide?
4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N'-[1-(2-ethoxyethyl)cyclobutanecarbonyl]benzohydrazide has a molecular weight of 442.59 g/mol, XLogP of 3.74, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N'-[1-(2-ethoxyethyl)cyclobutanecarbonyl]benzohydrazide is sourced from PubChem (CID 71846212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).