N-[(2-methylcyclohexa-1,4-dien-1-yl)methyl]-3,5-dihydropurin-6-imine

C13H15N5 — CID 135737398

IUPACN-[(2-methylcyclohexa-1,4-dien-1-yl)methyl]-3,5-dihydropurin-6-imine
SMILESCC1=C(C/N=C2\N=CNC3=NC=NC32)CC=CC1
InChIInChI=1S/C13H15N5/c1-9-4-2-3-5-10(9)6-14-12-11-13(16-7-15-11)18-8-17-12/h2-3,7-8,11H,4-6H2,1H3,(H,14,15,16,17,18)
InChIKeyXKLNFVAOWAOGNW-UHFFFAOYSA-N
MW241.30 g/mol
LogP1.49
Rot. Bonds2

About N-[(2-methylcyclohexa-1,4-dien-1-yl)methyl]-3,5-dihydropurin-6-imine

N-[(2-methylcyclohexa-1,4-dien-1-yl)methyl]-3,5-dihydropurin-6-imine (PubChem CID 135737398) has the molecular formula C13H15N5 and a molecular weight of 241.30 g/mol. Its IUPAC name is N-[(2-methylcyclohexa-1,4-dien-1-yl)methyl]-3,5-dihydropurin-6-imine.

Molecular Properties

Compound NameN-[(2-methylcyclohexa-1,4-dien-1-yl)methyl]-3,5-dihydropurin-6-imine
PubChem CID135737398
Molecular FormulaC13H15N5
Molecular Weight241.30 g/mol
Exact Mass241.13
IUPAC NameN-[(2-methylcyclohexa-1,4-dien-1-yl)methyl]-3,5-dihydropurin-6-imine
SMILESCC1=C(C/N=C2\N=CNC3=NC=NC32)CC=CC1
InChIInChI=1S/C13H15N5/c1-9-4-2-3-5-10(9)6-14-12-11-13(16-7-15-11)18-8-17-12/h2-3,7-8,11H,4-6H2,1H3,(H,14,15,16,17,18)
InChIKeyXKLNFVAOWAOGNW-UHFFFAOYSA-N
XLogP1.49
TPSA61.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.30
LogP ≤ 51.49
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
2,6-dimethyl-3a,7a-dihydro-1H-benzimidazole
CID 20641728
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-Methyl-3,3a,6,8b-tetrahydropyrrolo[3,4-e]benzimidazole
CID 89393481
2,4-dimethyl-3a,7a-dihydro-1H-benzimidazole
CID 166774077
N-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydropurin-6-imine
CID 135573540
N-[(5-methylcyclohexa-1,4-dien-1-yl)methyl]-3,5-dihydropurin-6-imine
CID 135737396
N-(cyclohexa-1,4-dien-1-ylmethyl)-3,5-dihydropurin-6-imine
CID 135737399

Frequently Asked Questions

What is the IUPAC name of N-[(2-methylcyclohexa-1,4-dien-1-yl)methyl]-3,5-dihydropurin-6-imine?
The IUPAC name of N-[(2-methylcyclohexa-1,4-dien-1-yl)methyl]-3,5-dihydropurin-6-imine (CID 135737398) is N-[(2-methylcyclohexa-1,4-dien-1-yl)methyl]-3,5-dihydropurin-6-imine.
What is the SMILES notation for N-[(2-methylcyclohexa-1,4-dien-1-yl)methyl]-3,5-dihydropurin-6-imine?
The canonical SMILES for N-[(2-methylcyclohexa-1,4-dien-1-yl)methyl]-3,5-dihydropurin-6-imine is CC1=C(C/N=C2\N=CNC3=NC=NC32)CC=CC1.
What is the InChIKey of N-[(2-methylcyclohexa-1,4-dien-1-yl)methyl]-3,5-dihydropurin-6-imine?
The InChIKey is XKLNFVAOWAOGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5/c1-9-4-2-3-5-10(9)6-14-12-11-13(16-7-15-11)18-8-17-12/h2-3,7-8,11H,4-6H2,1H3,(H,14,15,16,17,18).
What are the key properties of N-[(2-methylcyclohexa-1,4-dien-1-yl)methyl]-3,5-dihydropurin-6-imine?
N-[(2-methylcyclohexa-1,4-dien-1-yl)methyl]-3,5-dihydropurin-6-imine has a molecular weight of 241.30 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methylcyclohexa-1,4-dien-1-yl)methyl]-3,5-dihydropurin-6-imine is sourced from PubChem (CID 135737398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).