N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-3,4,5-triethoxybenzohydrazide

C27H32N4O5S — CID 16546764

IUPACN'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-3,4,5-triethoxybenzohydrazide
SMILESCCOc1cc(C(=O)NNC(=O)c2ccc(CSc3nc(C)cc(C)n3)cc2)cc(OCC)c1OCC
InChIInChI=1S/C27H32N4O5S/c1-6-34-22-14-21(15-23(35-7-2)24(22)36-8-3)26(33)31-30-25(32)20-11-9-19(10-12-20)16-37-27-28-17(4)13-18(5)29-27/h9-15H,6-8,16H2,1-5H3,(H,30,32)(H,31,33)
InChIKeyXVWBQUOKRSYKDT-UHFFFAOYSA-N
MW524.64 g/mol
LogP4.66
Rot. Bonds11

About N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-3,4,5-triethoxybenzohydrazide

N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-3,4,5-triethoxybenzohydrazide (PubChem CID 16546764) has the molecular formula C27H32N4O5S and a molecular weight of 524.64 g/mol. Its IUPAC name is N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-3,4,5-triethoxybenzohydrazide.

Molecular Properties

Compound NameN'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-3,4,5-triethoxybenzohydrazide
PubChem CID16546764
Molecular FormulaC27H32N4O5S
Molecular Weight524.64 g/mol
Exact Mass524.21
IUPAC NameN'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-3,4,5-triethoxybenzohydrazide
SMILESCCOc1cc(C(=O)NNC(=O)c2ccc(CSc3nc(C)cc(C)n3)cc2)cc(OCC)c1OCC
InChIInChI=1S/C27H32N4O5S/c1-6-34-22-14-21(15-23(35-7-2)24(22)36-8-3)26(33)31-30-25(32)20-11-9-19(10-12-20)16-37-27-28-17(4)13-18(5)29-27/h9-15H,6-8,16H2,1-5H3,(H,30,32)(H,31,33)
InChIKeyXVWBQUOKRSYKDT-UHFFFAOYSA-N
XLogP4.66
TPSA111.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.64
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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'-[2-(4-chlorophenoxy)acetyl]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzohydrazide
CID 24535782
N'-[2-(2-chloro-4-fluorophenoxy)acetyl]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzohydrazide
CID 24535807
N'-[2-(4-benzoylphenoxy)acetyl]-4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzohydrazide
CID 16546797
4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N'-[1-(2-ethoxyethyl)cyclobutanecarbonyl]benzohydrazide
CID 71846212
N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-2-fluoro-4-methoxybenzohydrazide
CID 35360347
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
4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N'-[4-(3-methylphenoxy)butanoyl]benzohydrazide
CID 16546756
3,4,5-triethoxy-N'-(4-propan-2-ylsulfanylbenzoyl)benzohydrazide
CID 55834203

Frequently Asked Questions

What is the IUPAC name of N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-3,4,5-triethoxybenzohydrazide?
The IUPAC name of N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-3,4,5-triethoxybenzohydrazide (CID 16546764) is N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-3,4,5-triethoxybenzohydrazide.
What is the SMILES notation for N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-3,4,5-triethoxybenzohydrazide?
The canonical SMILES for N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-3,4,5-triethoxybenzohydrazide is CCOc1cc(C(=O)NNC(=O)c2ccc(CSc3nc(C)cc(C)n3)cc2)cc(OCC)c1OCC.
What is the InChIKey of N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-3,4,5-triethoxybenzohydrazide?
The InChIKey is XVWBQUOKRSYKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O5S/c1-6-34-22-14-21(15-23(35-7-2)24(22)36-8-3)26(33)31-30-25(32)20-11-9-19(10-12-20)16-37-27-28-17(4)13-18(5)29-27/h9-15H,6-8,16H2,1-5H3,(H,30,32)(H,31,33).
What are the key properties of N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-3,4,5-triethoxybenzohydrazide?
N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-3,4,5-triethoxybenzohydrazide has a molecular weight of 524.64 g/mol, XLogP of 4.66, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]benzoyl]-3,4,5-triethoxybenzohydrazide is sourced from PubChem (CID 16546764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).