7-butyl-3-methyl-8-[2-[(3-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione

C17H19N7O4 — CID 3102119

IUPAC7-butyl-3-methyl-8-[2-[(3-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione
SMILESCCCCn1c(NN=Cc2cccc([N+](=O)[O-])c2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C17H19N7O4/c1-3-4-8-23-13-14(22(2)17(26)20-15(13)25)19-16(23)21-18-10-11-6-5-7-12(9-11)24(27)28/h5-7,9-10H,3-4,8H2,1-2H3,(H,19,21)(H,20,25,26)
InChIKeyDEROVDZHFNYOLZ-UHFFFAOYSA-N
MW385.38 g/mol
LogP1.58
Rot. Bonds7

About 7-butyl-3-methyl-8-[2-[(3-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione

7-butyl-3-methyl-8-[2-[(3-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione (PubChem CID 3102119) has the molecular formula C17H19N7O4 and a molecular weight of 385.38 g/mol. Its IUPAC name is 7-butyl-3-methyl-8-[2-[(3-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione.

Molecular Properties

Compound Name7-butyl-3-methyl-8-[2-[(3-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione
PubChem CID3102119
Molecular FormulaC17H19N7O4
Molecular Weight385.38 g/mol
Exact Mass385.15
IUPAC Name7-butyl-3-methyl-8-[2-[(3-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione
SMILESCCCCn1c(NN=Cc2cccc([N+](=O)[O-])c2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C17H19N7O4/c1-3-4-8-23-13-14(22(2)17(26)20-15(13)25)19-16(23)21-18-10-11-6-5-7-12(9-11)24(27)28/h5-7,9-10H,3-4,8H2,1-2H3,(H,19,21)(H,20,25,26)
InChIKeyDEROVDZHFNYOLZ-UHFFFAOYSA-N
XLogP1.58
TPSA140.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 7-butyl-3-methyl-8-[2-[(3-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-decyl-3-methyl-8-[(2E)-2-[(3-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione
CID 98130185
3-methyl-8-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-7-(2-phenoxyethyl)purine-2,6-dione
CID 3779712
8-(2-benzylidenehydrazinyl)-3-methyl-7-pentylpurine-2,6-dione
CID 3097628
8-[2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-7-propylpurine-2,6-dione
CID 4978924
7-ethyl-8-[2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 5054210
8-(2-benzylidenehydrazinyl)-7-ethyl-3-methylpurine-2,6-dione
CID 5149414
8-(2-benzylidenehydrazinyl)-3-methyl-7-(3-phenylpropyl)purine-2,6-dione
CID 3811766
7-heptyl-8-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 44724431
8-[(2E)-2-[(3-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-(3-phenoxypropyl)purine-2,6-dione
CID 91901277
3-methyl-8-[2-[(4-methylphenyl)methylidene]hydrazinyl]-7-propylpurine-2,6-dione
CID 3792261
8-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-3-methyl-7-propylpurine-2,6-dione
CID 18206259
8-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-7-octylpurine-2,6-dione
CID 171138038

Frequently Asked Questions

What is the IUPAC name of 7-butyl-3-methyl-8-[2-[(3-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione?
The IUPAC name of 7-butyl-3-methyl-8-[2-[(3-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione (CID 3102119) is 7-butyl-3-methyl-8-[2-[(3-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione.
What is the SMILES notation for 7-butyl-3-methyl-8-[2-[(3-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione?
The canonical SMILES for 7-butyl-3-methyl-8-[2-[(3-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione is CCCCn1c(NN=Cc2cccc([N+](=O)[O-])c2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 7-butyl-3-methyl-8-[2-[(3-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione?
The InChIKey is DEROVDZHFNYOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N7O4/c1-3-4-8-23-13-14(22(2)17(26)20-15(13)25)19-16(23)21-18-10-11-6-5-7-12(9-11)24(27)28/h5-7,9-10H,3-4,8H2,1-2H3,(H,19,21)(H,20,25,26).
What are the key properties of 7-butyl-3-methyl-8-[2-[(3-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione?
7-butyl-3-methyl-8-[2-[(3-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione has a molecular weight of 385.38 g/mol, XLogP of 1.58, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butyl-3-methyl-8-[2-[(3-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione is sourced from PubChem (CID 3102119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).