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

C13H15N5O — CID 135737402

IUPACN-[(2-methoxycyclohexa-1,4-dien-1-yl)methyl]-3,5-dihydropurin-6-imine
SMILESCOC1=C(C/N=C2\N=CNC3=NC=NC32)CC=CC1
InChIInChI=1S/C13H15N5O/c1-19-10-5-3-2-4-9(10)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)
InChIKeyLXSNYSOQODCBNP-UHFFFAOYSA-N
MW257.30 g/mol
LogP1.08
Rot. Bonds3

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

N-[(2-methoxycyclohexa-1,4-dien-1-yl)methyl]-3,5-dihydropurin-6-imine (PubChem CID 135737402) has the molecular formula C13H15N5O and a molecular weight of 257.30 g/mol. Its IUPAC name is N-[(2-methoxycyclohexa-1,4-dien-1-yl)methyl]-3,5-dihydropurin-6-imine.

Molecular Properties

Compound NameN-[(2-methoxycyclohexa-1,4-dien-1-yl)methyl]-3,5-dihydropurin-6-imine
PubChem CID135737402
Molecular FormulaC13H15N5O
Molecular Weight257.30 g/mol
Exact Mass257.13
IUPAC NameN-[(2-methoxycyclohexa-1,4-dien-1-yl)methyl]-3,5-dihydropurin-6-imine
SMILESCOC1=C(C/N=C2\N=CNC3=NC=NC32)CC=CC1
InChIInChI=1S/C13H15N5O/c1-19-10-5-3-2-4-9(10)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)
InChIKeyLXSNYSOQODCBNP-UHFFFAOYSA-N
XLogP1.08
TPSA70.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.30
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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-[(2-methoxycyclohexa-1,4-dien-1-yl)methyl]-3,5-dihydropurin-6-imine?
The IUPAC name of N-[(2-methoxycyclohexa-1,4-dien-1-yl)methyl]-3,5-dihydropurin-6-imine (CID 135737402) is N-[(2-methoxycyclohexa-1,4-dien-1-yl)methyl]-3,5-dihydropurin-6-imine.
What is the SMILES notation for N-[(2-methoxycyclohexa-1,4-dien-1-yl)methyl]-3,5-dihydropurin-6-imine?
The canonical SMILES for N-[(2-methoxycyclohexa-1,4-dien-1-yl)methyl]-3,5-dihydropurin-6-imine is COC1=C(C/N=C2\N=CNC3=NC=NC32)CC=CC1.
What is the InChIKey of N-[(2-methoxycyclohexa-1,4-dien-1-yl)methyl]-3,5-dihydropurin-6-imine?
The InChIKey is LXSNYSOQODCBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O/c1-19-10-5-3-2-4-9(10)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-methoxycyclohexa-1,4-dien-1-yl)methyl]-3,5-dihydropurin-6-imine?
N-[(2-methoxycyclohexa-1,4-dien-1-yl)methyl]-3,5-dihydropurin-6-imine has a molecular weight of 257.30 g/mol, XLogP of 1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxycyclohexa-1,4-dien-1-yl)methyl]-3,5-dihydropurin-6-imine is sourced from PubChem (CID 135737402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).