N-butyl-3,5-dihydropurin-6-imine

C9H13N5 — CID 135754507

IUPACN-butyl-3,5-dihydropurin-6-imine
SMILESCCCC/N=C1\N=CNC2=NC=NC21
InChIInChI=1S/C9H13N5/c1-2-3-4-10-8-7-9(12-5-11-7)14-6-13-8/h5-7H,2-4H2,1H3,(H,10,11,12,13,14)
InChIKeyBICUIKOLIAPCGV-UHFFFAOYSA-N
MW191.24 g/mol
LogP0.63
Rot. Bonds3

About N-butyl-3,5-dihydropurin-6-imine

N-butyl-3,5-dihydropurin-6-imine (PubChem CID 135754507) has the molecular formula C9H13N5 and a molecular weight of 191.24 g/mol. Its IUPAC name is N-butyl-3,5-dihydropurin-6-imine.

Molecular Properties

Compound NameN-butyl-3,5-dihydropurin-6-imine
PubChem CID135754507
Molecular FormulaC9H13N5
Molecular Weight191.24 g/mol
Exact Mass191.12
IUPAC NameN-butyl-3,5-dihydropurin-6-imine
SMILESCCCC/N=C1\N=CNC2=NC=NC21
InChIInChI=1S/C9H13N5/c1-2-3-4-10-8-7-9(12-5-11-7)14-6-13-8/h5-7H,2-4H2,1H3,(H,10,11,12,13,14)
InChIKeyBICUIKOLIAPCGV-UHFFFAOYSA-N
XLogP0.63
TPSA61.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.24
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopentyl-9-methyl-4,5-dihydro-1H-purin-6-imine
CID 135921192
2-(4,5-dihydro-1H-imidazol-2-ylmethyl)-1,4-di(propan-2-yl)piperazine
CID 10682265
3a,4,7,7a-tetrahydro-3H-imidazo[4,5-c]pyridine
CID 22042070
5,6-dihydro-3H-purin-6-amine
CID 55291350
1,2-Bis(4-methyl-4,5-dihydro-1h-imidazol-2-yl)ethane
CID 58741763
5-methyl-2-propyl-4,5-dihydro-1H-imidazole
CID 19005749
Dihydro-5h-purin-6-amine
CID 425885
(5r,6s)-6,9-Dihydro-5h-purine-6-amine
CID 129846864
N-methyl-3-(5-methyl-4,5-dihydro-1H-imidazol-2-yl)propan-1-amine
CID 129931911
(S)-2-(2-methyl-4,5-dihydro-1H-imidazol-5-yl)ethanamine dihydrobromide
CID 44571829
N-butyl-2-(trifluoromethyl)-3,5-dihydropurin-6-imine
CID 135747511
N-cyclopentyl-9-methyl-4,5-dihydro-3H-purin-6-imine
CID 176530159

Frequently Asked Questions

What is the IUPAC name of N-butyl-3,5-dihydropurin-6-imine?
The IUPAC name of N-butyl-3,5-dihydropurin-6-imine (CID 135754507) is N-butyl-3,5-dihydropurin-6-imine.
What is the SMILES notation for N-butyl-3,5-dihydropurin-6-imine?
The canonical SMILES for N-butyl-3,5-dihydropurin-6-imine is CCCC/N=C1\N=CNC2=NC=NC21.
What is the InChIKey of N-butyl-3,5-dihydropurin-6-imine?
The InChIKey is BICUIKOLIAPCGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5/c1-2-3-4-10-8-7-9(12-5-11-7)14-6-13-8/h5-7H,2-4H2,1H3,(H,10,11,12,13,14).
What are the key properties of N-butyl-3,5-dihydropurin-6-imine?
N-butyl-3,5-dihydropurin-6-imine has a molecular weight of 191.24 g/mol, XLogP of 0.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3,5-dihydropurin-6-imine is sourced from PubChem (CID 135754507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).