N-(cyclopenta-2,4-dien-1-ylmethyl)-3,5-dihydropurin-6-imine

C11H11N5 — CID 135887030

IUPACN-(cyclopenta-2,4-dien-1-ylmethyl)-3,5-dihydropurin-6-imine
SMILESC1=CC(C/N=C2\N=CNC3=NC=NC32)C=C1
InChIInChI=1S/C11H11N5/c1-2-4-8(3-1)5-12-10-9-11(14-6-13-9)16-7-15-10/h1-4,6-9H,5H2,(H,12,13,14,15,16)
InChIKeyUNOILVZGLYAWMK-UHFFFAOYSA-N
MW213.24 g/mol
LogP0.57
Rot. Bonds2

About N-(cyclopenta-2,4-dien-1-ylmethyl)-3,5-dihydropurin-6-imine

N-(cyclopenta-2,4-dien-1-ylmethyl)-3,5-dihydropurin-6-imine (PubChem CID 135887030) has the molecular formula C11H11N5 and a molecular weight of 213.24 g/mol. Its IUPAC name is N-(cyclopenta-2,4-dien-1-ylmethyl)-3,5-dihydropurin-6-imine.

Molecular Properties

Compound NameN-(cyclopenta-2,4-dien-1-ylmethyl)-3,5-dihydropurin-6-imine
PubChem CID135887030
Molecular FormulaC11H11N5
Molecular Weight213.24 g/mol
Exact Mass213.10
IUPAC NameN-(cyclopenta-2,4-dien-1-ylmethyl)-3,5-dihydropurin-6-imine
SMILESC1=CC(C/N=C2\N=CNC3=NC=NC32)C=C1
InChIInChI=1S/C11H11N5/c1-2-4-8(3-1)5-12-10-9-11(14-6-13-9)16-7-15-10/h1-4,6-9H,5H2,(H,12,13,14,15,16)
InChIKeyUNOILVZGLYAWMK-UHFFFAOYSA-N
XLogP0.57
TPSA61.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-propan-2-yl-3a,7a-dihydro-1H-benzimidazole
CID 58755520
2-(3a,7a-dihydro-1H-benzimidazol-2-yl)ethanamine
CID 10511207
2-cyclopenta-2,4-dien-1-yl-4,5-dihydro-1H-imidazole
CID 129789668
N-(cyclohexa-1,4-dien-1-ylmethyl)-3,5-dihydropurin-6-imine
CID 135737399

Frequently Asked Questions

What is the IUPAC name of N-(cyclopenta-2,4-dien-1-ylmethyl)-3,5-dihydropurin-6-imine?
The IUPAC name of N-(cyclopenta-2,4-dien-1-ylmethyl)-3,5-dihydropurin-6-imine (CID 135887030) is N-(cyclopenta-2,4-dien-1-ylmethyl)-3,5-dihydropurin-6-imine.
What is the SMILES notation for N-(cyclopenta-2,4-dien-1-ylmethyl)-3,5-dihydropurin-6-imine?
The canonical SMILES for N-(cyclopenta-2,4-dien-1-ylmethyl)-3,5-dihydropurin-6-imine is C1=CC(C/N=C2\N=CNC3=NC=NC32)C=C1.
What is the InChIKey of N-(cyclopenta-2,4-dien-1-ylmethyl)-3,5-dihydropurin-6-imine?
The InChIKey is UNOILVZGLYAWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5/c1-2-4-8(3-1)5-12-10-9-11(14-6-13-9)16-7-15-10/h1-4,6-9H,5H2,(H,12,13,14,15,16).
What are the key properties of N-(cyclopenta-2,4-dien-1-ylmethyl)-3,5-dihydropurin-6-imine?
N-(cyclopenta-2,4-dien-1-ylmethyl)-3,5-dihydropurin-6-imine has a molecular weight of 213.24 g/mol, XLogP of 0.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopenta-2,4-dien-1-ylmethyl)-3,5-dihydropurin-6-imine is sourced from PubChem (CID 135887030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).