N-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydropurin-6-imine

C15H21N5 — CID 135573540

IUPACN-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydropurin-6-imine
SMILESCC(C)=CCC/C(C)=C/C/N=C1\N=CNC2=NC=NC21
InChIInChI=1S/C15H21N5/c1-11(2)5-4-6-12(3)7-8-16-14-13-15(18-9-17-13)20-10-19-14/h5,7,9-10,13H,4,6,8H2,1-3H3,(H,16,17,18,19,20)/b12-7+
InChIKeyIUBVWSSCYBZFOL-KPKJPENVSA-N
MW271.37 g/mol
LogP2.52
Rot. Bonds5

About N-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydropurin-6-imine

N-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydropurin-6-imine (PubChem CID 135573540) has the molecular formula C15H21N5 and a molecular weight of 271.37 g/mol. Its IUPAC name is N-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydropurin-6-imine.

Molecular Properties

Compound NameN-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydropurin-6-imine
PubChem CID135573540
Molecular FormulaC15H21N5
Molecular Weight271.37 g/mol
Exact Mass271.18
IUPAC NameN-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydropurin-6-imine
SMILESCC(C)=CCC/C(C)=C/C/N=C1\N=CNC2=NC=NC21
InChIInChI=1S/C15H21N5/c1-11(2)5-4-6-12(3)7-8-16-14-13-15(18-9-17-13)20-10-19-14/h5,7,9-10,13H,4,6,8H2,1-3H3,(H,16,17,18,19,20)/b12-7+
InChIKeyIUBVWSSCYBZFOL-KPKJPENVSA-N
XLogP2.52
TPSA61.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.37
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(4S,5S)-N-(3-methylbut-2-enyl)-1,4,5,7-tetrahydropurin-6-imine
CID 162976881
(4S,5S)-N-(3-methylbut-2-enyl)-1,4,5,9-tetrahydropurin-6-imine
CID 176537883
N-(3-methylbut-2-enyl)-3,5-dihydropurin-6-imine
CID 135747543
N-(3-methylbut-2-enyl)-1,4,5,7-tetrahydropurin-6-imine
CID 137270780
2-methyl-N'-propan-2-yl-3a,7a-dihydro-3H-benzimidazole-5-carboximidamide
CID 58856209
4-methyl-2-propyl-3a,7a-dihydro-1H-benzimidazole
CID 89098003
2,6-dimethyl-3a,7a-dihydro-1H-imidazo[4,5-b]pyridine
CID 89839912
N-[8-(2-ethyl-4,5-dihydro-1H-imidazol-5-yl)-6-methyloct-5-en-3-yl]methanimine
CID 91571202
2,4,6-trimethyl-3a,7a-dihydro-1H-benzimidazole
CID 144315674
N-[(5-methylcyclohexa-1,4-dien-1-yl)methyl]-3,5-dihydropurin-6-imine
CID 135737396
N-[(2-methylcyclohexa-1,4-dien-1-yl)methyl]-3,5-dihydropurin-6-imine
CID 135737398
N-(cyclohexa-1,4-dien-1-ylmethyl)-3,5-dihydropurin-6-imine
CID 135737399

Frequently Asked Questions

What is the IUPAC name of N-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydropurin-6-imine?
The IUPAC name of N-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydropurin-6-imine (CID 135573540) is N-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydropurin-6-imine.
What is the SMILES notation for N-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydropurin-6-imine?
The canonical SMILES for N-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydropurin-6-imine is CC(C)=CCC/C(C)=C/C/N=C1\N=CNC2=NC=NC21.
What is the InChIKey of N-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydropurin-6-imine?
The InChIKey is IUBVWSSCYBZFOL-KPKJPENVSA-N. The full InChI is InChI=1S/C15H21N5/c1-11(2)5-4-6-12(3)7-8-16-14-13-15(18-9-17-13)20-10-19-14/h5,7,9-10,13H,4,6,8H2,1-3H3,(H,16,17,18,19,20)/b12-7+.
What are the key properties of N-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydropurin-6-imine?
N-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydropurin-6-imine has a molecular weight of 271.37 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydropurin-6-imine is sourced from PubChem (CID 135573540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).