5-chloro-N'-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]-2-methoxybenzohydrazide

C17H17ClN6O5 — CID 4010068

IUPAC5-chloro-N'-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]-2-methoxybenzohydrazide
SMILESCOc1ccc(Cl)cc1C(=O)NNC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C17H17ClN6O5/c1-22-14-13(16(27)23(2)17(22)28)24(8-19-14)7-12(25)20-21-15(26)10-6-9(18)4-5-11(10)29-3/h4-6,8H,7H2,1-3H3,(H,20,25)(H,21,26)
InChIKeyKDPQFYRJJGFWCN-UHFFFAOYSA-N
MW420.81 g/mol
LogP-0.44
Rot. Bonds4

About 5-chloro-N'-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]-2-methoxybenzohydrazide

5-chloro-N'-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]-2-methoxybenzohydrazide (PubChem CID 4010068) has the molecular formula C17H17ClN6O5 and a molecular weight of 420.81 g/mol. Its IUPAC name is 5-chloro-N'-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]-2-methoxybenzohydrazide.

Molecular Properties

Compound Name5-chloro-N'-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]-2-methoxybenzohydrazide
PubChem CID4010068
Molecular FormulaC17H17ClN6O5
Molecular Weight420.81 g/mol
Exact Mass420.09
IUPAC Name5-chloro-N'-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]-2-methoxybenzohydrazide
SMILESCOc1ccc(Cl)cc1C(=O)NNC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C17H17ClN6O5/c1-22-14-13(16(27)23(2)17(22)28)24(8-19-14)7-12(25)20-21-15(26)10-6-9(18)4-5-11(10)29-3/h4-6,8H,7H2,1-3H3,(H,20,25)(H,21,26)
InChIKeyKDPQFYRJJGFWCN-UHFFFAOYSA-N
XLogP-0.44
TPSA129.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.81
LogP ≤ 5-0.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

7-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 18195122
N-[4-chloro-2-(2-fluorobenzoyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 3950814
5-chloro-N'-(5-chloro-2-methoxybenzoyl)-2-methoxybenzohydrazide
CID 7922079
N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 26524655
N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 1387162
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 3636120
3-[2-[2-(5-chloro-2-methoxybenzoyl)hydrazinyl]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 16539176
N-(4-chloro-2-nitrophenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 26921561
5-chloro-N'-[2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]-2-methoxybenzohydrazide
CID 23307150
5-chloro-N'-[2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetyl]-2-methoxybenzohydrazide
CID 18595746
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 3677098
4-chloro-2-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoylamino]-N-propan-2-ylbenzamide
CID 55807120

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N'-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]-2-methoxybenzohydrazide?
The IUPAC name of 5-chloro-N'-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]-2-methoxybenzohydrazide (CID 4010068) is 5-chloro-N'-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]-2-methoxybenzohydrazide.
What is the SMILES notation for 5-chloro-N'-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]-2-methoxybenzohydrazide?
The canonical SMILES for 5-chloro-N'-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]-2-methoxybenzohydrazide is COc1ccc(Cl)cc1C(=O)NNC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 5-chloro-N'-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]-2-methoxybenzohydrazide?
The InChIKey is KDPQFYRJJGFWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN6O5/c1-22-14-13(16(27)23(2)17(22)28)24(8-19-14)7-12(25)20-21-15(26)10-6-9(18)4-5-11(10)29-3/h4-6,8H,7H2,1-3H3,(H,20,25)(H,21,26).
What are the key properties of 5-chloro-N'-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]-2-methoxybenzohydrazide?
5-chloro-N'-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]-2-methoxybenzohydrazide has a molecular weight of 420.81 g/mol, XLogP of -0.44, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N'-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]-2-methoxybenzohydrazide is sourced from PubChem (CID 4010068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).