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

C12H13N5 — CID 135737399

IUPACN-(cyclohexa-1,4-dien-1-ylmethyl)-3,5-dihydropurin-6-imine
SMILESC1=CCC(C/N=C2\N=CNC3=NC=NC32)=CC1
InChIInChI=1S/C12H13N5/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11/h1-2,5,7-8,10H,3-4,6H2,(H,13,14,15,16,17)
InChIKeyJTBXPZCMPPPCSA-UHFFFAOYSA-N
MW227.27 g/mol
LogP1.10
Rot. Bonds2

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

N-(cyclohexa-1,4-dien-1-ylmethyl)-3,5-dihydropurin-6-imine (PubChem CID 135737399) has the molecular formula C12H13N5 and a molecular weight of 227.27 g/mol. Its IUPAC name is N-(cyclohexa-1,4-dien-1-ylmethyl)-3,5-dihydropurin-6-imine.

Molecular Properties

Compound NameN-(cyclohexa-1,4-dien-1-ylmethyl)-3,5-dihydropurin-6-imine
PubChem CID135737399
Molecular FormulaC12H13N5
Molecular Weight227.27 g/mol
Exact Mass227.12
IUPAC NameN-(cyclohexa-1,4-dien-1-ylmethyl)-3,5-dihydropurin-6-imine
SMILESC1=CCC(C/N=C2\N=CNC3=NC=NC32)=CC1
InChIInChI=1S/C12H13N5/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11/h1-2,5,7-8,10H,3-4,6H2,(H,13,14,15,16,17)
InChIKeyJTBXPZCMPPPCSA-UHFFFAOYSA-N
XLogP1.10
TPSA61.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 51.10
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
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-(3a,7a-dihydro-1H-benzimidazol-2-yl)ethanamine
CID 10511207
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-[(2-methylcyclohexa-1,4-dien-1-yl)methyl]-3,5-dihydropurin-6-imine
CID 135737398
N-[(2-methoxycyclohexa-1,4-dien-1-yl)methyl]-3,5-dihydropurin-6-imine
CID 135737402
N-(3-methylbut-3-enyl)-3,5-dihydropurin-6-imine
CID 135747565
N-(cyclopenta-2,4-dien-1-ylmethyl)-3,5-dihydropurin-6-imine
CID 135887030

Frequently Asked Questions

What is the IUPAC name of N-(cyclohexa-1,4-dien-1-ylmethyl)-3,5-dihydropurin-6-imine?
The IUPAC name of N-(cyclohexa-1,4-dien-1-ylmethyl)-3,5-dihydropurin-6-imine (CID 135737399) is N-(cyclohexa-1,4-dien-1-ylmethyl)-3,5-dihydropurin-6-imine.
What is the SMILES notation for N-(cyclohexa-1,4-dien-1-ylmethyl)-3,5-dihydropurin-6-imine?
The canonical SMILES for N-(cyclohexa-1,4-dien-1-ylmethyl)-3,5-dihydropurin-6-imine is C1=CCC(C/N=C2\N=CNC3=NC=NC32)=CC1.
What is the InChIKey of N-(cyclohexa-1,4-dien-1-ylmethyl)-3,5-dihydropurin-6-imine?
The InChIKey is JTBXPZCMPPPCSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-10)17-8-16-11/h1-2,5,7-8,10H,3-4,6H2,(H,13,14,15,16,17).
What are the key properties of N-(cyclohexa-1,4-dien-1-ylmethyl)-3,5-dihydropurin-6-imine?
N-(cyclohexa-1,4-dien-1-ylmethyl)-3,5-dihydropurin-6-imine has a molecular weight of 227.27 g/mol, XLogP of 1.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexa-1,4-dien-1-ylmethyl)-3,5-dihydropurin-6-imine is sourced from PubChem (CID 135737399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).