N-(3-methylbut-2-enyl)-3,5-dihydropurin-6-imine

C10H13N5 — CID 135747543

IUPACN-(3-methylbut-2-enyl)-3,5-dihydropurin-6-imine
SMILESCC(C)=CC/N=C1\N=CNC2=NC=NC21
InChIInChI=1S/C10H13N5/c1-7(2)3-4-11-9-8-10(13-5-12-8)15-6-14-9/h3,5-6,8H,4H2,1-2H3,(H,11,12,13,14,15)
InChIKeyXVVUABVHOSCDJP-UHFFFAOYSA-N
MW203.25 g/mol
LogP0.79
Rot. Bonds2

About N-(3-methylbut-2-enyl)-3,5-dihydropurin-6-imine

N-(3-methylbut-2-enyl)-3,5-dihydropurin-6-imine (PubChem CID 135747543) has the molecular formula C10H13N5 and a molecular weight of 203.25 g/mol. Its IUPAC name is N-(3-methylbut-2-enyl)-3,5-dihydropurin-6-imine.

Molecular Properties

Compound NameN-(3-methylbut-2-enyl)-3,5-dihydropurin-6-imine
PubChem CID135747543
Molecular FormulaC10H13N5
Molecular Weight203.25 g/mol
Exact Mass203.12
IUPAC NameN-(3-methylbut-2-enyl)-3,5-dihydropurin-6-imine
SMILESCC(C)=CC/N=C1\N=CNC2=NC=NC21
InChIInChI=1S/C10H13N5/c1-7(2)3-4-11-9-8-10(13-5-12-8)15-6-14-9/h3,5-6,8H,4H2,1-2H3,(H,11,12,13,14,15)
InChIKeyXVVUABVHOSCDJP-UHFFFAOYSA-N
XLogP0.79
TPSA61.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.25
LogP ≤ 50.79
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)-1,4,5,7-tetrahydropurin-6-imine
CID 137270780
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-(cyclohexa-1,4-dien-1-ylmethyl)-3,5-dihydropurin-6-imine
CID 135737399
N-(3-methylbut-3-enyl)-3,5-dihydropurin-6-imine
CID 135747565
N-prop-2-enyl-3,5-dihydropurin-6-imine
CID 135754506
2-chloro-N-(3-methylbut-2-enyl)-3,5-dihydropurin-6-imine
CID 135815410
N-(3-methylbut-2-enyl)-1,4,5,9-tetrahydropurin-6-imine
CID 176539572
N-(3-methylbut-2-enyl)-5,9-dihydropurin-6-imine
CID 176543908

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbut-2-enyl)-3,5-dihydropurin-6-imine?
The IUPAC name of N-(3-methylbut-2-enyl)-3,5-dihydropurin-6-imine (CID 135747543) is N-(3-methylbut-2-enyl)-3,5-dihydropurin-6-imine.
What is the SMILES notation for N-(3-methylbut-2-enyl)-3,5-dihydropurin-6-imine?
The canonical SMILES for N-(3-methylbut-2-enyl)-3,5-dihydropurin-6-imine is CC(C)=CC/N=C1\N=CNC2=NC=NC21.
What is the InChIKey of N-(3-methylbut-2-enyl)-3,5-dihydropurin-6-imine?
The InChIKey is XVVUABVHOSCDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5/c1-7(2)3-4-11-9-8-10(13-5-12-8)15-6-14-9/h3,5-6,8H,4H2,1-2H3,(H,11,12,13,14,15).
What are the key properties of N-(3-methylbut-2-enyl)-3,5-dihydropurin-6-imine?
N-(3-methylbut-2-enyl)-3,5-dihydropurin-6-imine has a molecular weight of 203.25 g/mol, XLogP of 0.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbut-2-enyl)-3,5-dihydropurin-6-imine is sourced from PubChem (CID 135747543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).