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

C10H12ClN5 — CID 135815410

IUPAC2-chloro-N-(3-methylbut-2-enyl)-3,5-dihydropurin-6-imine
SMILESCC(C)=CC/N=C1\N=C(Cl)NC2=NC=NC21
InChIInChI=1S/C10H12ClN5/c1-6(2)3-4-12-8-7-9(14-5-13-7)16-10(11)15-8/h3,5,7H,4H2,1-2H3,(H,12,13,14,15,16)
InChIKeyUHYVHYLZBZTUHW-UHFFFAOYSA-N
MW237.69 g/mol
LogP1.36
Rot. Bonds2

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

2-chloro-N-(3-methylbut-2-enyl)-3,5-dihydropurin-6-imine (PubChem CID 135815410) has the molecular formula C10H12ClN5 and a molecular weight of 237.69 g/mol. Its IUPAC name is 2-chloro-N-(3-methylbut-2-enyl)-3,5-dihydropurin-6-imine.

Molecular Properties

Compound Name2-chloro-N-(3-methylbut-2-enyl)-3,5-dihydropurin-6-imine
PubChem CID135815410
Molecular FormulaC10H12ClN5
Molecular Weight237.69 g/mol
Exact Mass237.08
IUPAC Name2-chloro-N-(3-methylbut-2-enyl)-3,5-dihydropurin-6-imine
SMILESCC(C)=CC/N=C1\N=C(Cl)NC2=NC=NC21
InChIInChI=1S/C10H12ClN5/c1-6(2)3-4-12-8-7-9(14-5-13-7)16-10(11)15-8/h3,5,7H,4H2,1-2H3,(H,12,13,14,15,16)
InChIKeyUHYVHYLZBZTUHW-UHFFFAOYSA-N
XLogP1.36
TPSA61.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.69
LogP ≤ 51.36
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'}, {'alert_name': 'N-C-halo', '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)-3,5-dihydropurin-6-imine
CID 135747543
N-(3-methylbut-2-enyl)-1,4,5,7-tetrahydropurin-6-imine
CID 137270780
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
N-(3-methylbut-2-enyl)-1,5-dihydropurin-6-imine
CID 176546696

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3-methylbut-2-enyl)-3,5-dihydropurin-6-imine?
The IUPAC name of 2-chloro-N-(3-methylbut-2-enyl)-3,5-dihydropurin-6-imine (CID 135815410) is 2-chloro-N-(3-methylbut-2-enyl)-3,5-dihydropurin-6-imine.
What is the SMILES notation for 2-chloro-N-(3-methylbut-2-enyl)-3,5-dihydropurin-6-imine?
The canonical SMILES for 2-chloro-N-(3-methylbut-2-enyl)-3,5-dihydropurin-6-imine is CC(C)=CC/N=C1\N=C(Cl)NC2=NC=NC21.
What is the InChIKey of 2-chloro-N-(3-methylbut-2-enyl)-3,5-dihydropurin-6-imine?
The InChIKey is UHYVHYLZBZTUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN5/c1-6(2)3-4-12-8-7-9(14-5-13-7)16-10(11)15-8/h3,5,7H,4H2,1-2H3,(H,12,13,14,15,16).
What are the key properties of 2-chloro-N-(3-methylbut-2-enyl)-3,5-dihydropurin-6-imine?
2-chloro-N-(3-methylbut-2-enyl)-3,5-dihydropurin-6-imine has a molecular weight of 237.69 g/mol, XLogP of 1.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3-methylbut-2-enyl)-3,5-dihydropurin-6-imine is sourced from PubChem (CID 135815410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).