3-methyl-8-[(2E)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-7-pentyl-4,5-dihydropurine-2,6-dione

C18H23N7O4 — CID 156590590

IUPAC3-methyl-8-[(2E)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-7-pentyl-4,5-dihydropurine-2,6-dione
SMILESCCCCCN1C(N/N=C/c2cccc([N+](=O)[O-])c2)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C18H23N7O4/c1-3-4-5-9-24-14-15(23(2)18(27)21-16(14)26)20-17(24)22-19-11-12-7-6-8-13(10-12)25(28)29/h6-8,10-11,14-15H,3-5,9H2,1-2H3,(H,20,22)(H,21,26,27)/b19-11+
InChIKeyDSDCGVISEBPENU-YBFXNURJSA-N
MW401.43 g/mol
LogP1.26
Rot. Bonds7

About 3-methyl-8-[(2E)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-7-pentyl-4,5-dihydropurine-2,6-dione

3-methyl-8-[(2E)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-7-pentyl-4,5-dihydropurine-2,6-dione (PubChem CID 156590590) has the molecular formula C18H23N7O4 and a molecular weight of 401.43 g/mol. Its IUPAC name is 3-methyl-8-[(2E)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-7-pentyl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name3-methyl-8-[(2E)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-7-pentyl-4,5-dihydropurine-2,6-dione
PubChem CID156590590
Molecular FormulaC18H23N7O4
Molecular Weight401.43 g/mol
Exact Mass401.18
IUPAC Name3-methyl-8-[(2E)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-7-pentyl-4,5-dihydropurine-2,6-dione
SMILESCCCCCN1C(N/N=C/c2cccc([N+](=O)[O-])c2)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C18H23N7O4/c1-3-4-5-9-24-14-15(23(2)18(27)21-16(14)26)20-17(24)22-19-11-12-7-6-8-13(10-12)25(28)29/h6-8,10-11,14-15H,3-5,9H2,1-2H3,(H,20,22)(H,21,26,27)/b19-11+
InChIKeyDSDCGVISEBPENU-YBFXNURJSA-N
XLogP1.26
TPSA132.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

7-butyl-8-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 167997408
8-[(2E)-2-[(2-chloro-6-fluorophenyl)methylidene]hydrazinyl]-3-methyl-7-octyl-4,5-dihydropurine-2,6-dione
CID 178186841
8-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-propyl-4,5-dihydropurine-2,6-dione
CID 156591148
7-[(3-chlorophenyl)methyl]-3-methyl-8-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]-4,5-dihydropurine-2,6-dione
CID 156589688
8-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-3-methyl-7-(2-phenoxyethyl)-4,5-dihydropurine-2,6-dione
CID 156591350
7-decyl-3-methyl-8-[(2E)-2-[(3-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione
CID 98130185
8-[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-7-propyl-4,5-dihydropurine-2,6-dione
CID 156591092
7-[(4-chlorophenyl)methyl]-3-methyl-8-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]-4,5-dihydropurine-2,6-dione
CID 156589687
7-butyl-3-methyl-8-[2-[(3-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione
CID 3102119
7-[(2-chlorophenyl)methyl]-8-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 178186892
N-[(E)-(3-butoxyphenyl)methylideneamino]-4-nitroaniline
CID 110506439
N-[(E)-(3-nitrophenyl)methylideneamino]butanamide
CID 19629163

Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-[(2E)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-7-pentyl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 3-methyl-8-[(2E)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-7-pentyl-4,5-dihydropurine-2,6-dione (CID 156590590) is 3-methyl-8-[(2E)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-7-pentyl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 3-methyl-8-[(2E)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-7-pentyl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 3-methyl-8-[(2E)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-7-pentyl-4,5-dihydropurine-2,6-dione is CCCCCN1C(N/N=C/c2cccc([N+](=O)[O-])c2)=NC2C1C(=O)NC(=O)N2C.
What is the InChIKey of 3-methyl-8-[(2E)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-7-pentyl-4,5-dihydropurine-2,6-dione?
The InChIKey is DSDCGVISEBPENU-YBFXNURJSA-N. The full InChI is InChI=1S/C18H23N7O4/c1-3-4-5-9-24-14-15(23(2)18(27)21-16(14)26)20-17(24)22-19-11-12-7-6-8-13(10-12)25(28)29/h6-8,10-11,14-15H,3-5,9H2,1-2H3,(H,20,22)(H,21,26,27)/b19-11+.
What are the key properties of 3-methyl-8-[(2E)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-7-pentyl-4,5-dihydropurine-2,6-dione?
3-methyl-8-[(2E)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-7-pentyl-4,5-dihydropurine-2,6-dione has a molecular weight of 401.43 g/mol, XLogP of 1.26, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-[(2E)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-7-pentyl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 156590590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).