3-[(2-bromophenyl)methyl]-7H-purin-6-imine

C12H10BrN5 — CID 135435064

IUPAC3-[(2-bromophenyl)methyl]-7H-purin-6-imine
SMILES[H]/N=c1\ncn(Cc2ccccc2Br)c2nc[nH]c12
InChIInChI=1S/C12H10BrN5/c13-9-4-2-1-3-8(9)5-18-7-17-11(14)10-12(18)16-6-15-10/h1-4,6-7,14H,5H2,(H,15,16)/b14-11-
InChIKeyDGEWYBCIYXVSNS-KAMYIIQDSA-N
MW304.15 g/mol
LogP2.05
Rot. Bonds2

About 3-[(2-bromophenyl)methyl]-7H-purin-6-imine

3-[(2-bromophenyl)methyl]-7H-purin-6-imine (PubChem CID 135435064) has the molecular formula C12H10BrN5 and a molecular weight of 304.15 g/mol. Its IUPAC name is 3-[(2-bromophenyl)methyl]-7H-purin-6-imine.

Molecular Properties

Compound Name3-[(2-bromophenyl)methyl]-7H-purin-6-imine
PubChem CID135435064
Molecular FormulaC12H10BrN5
Molecular Weight304.15 g/mol
Exact Mass303.01
IUPAC Name3-[(2-bromophenyl)methyl]-7H-purin-6-imine
SMILES[H]/N=c1\ncn(Cc2ccccc2Br)c2nc[nH]c12
InChIInChI=1S/C12H10BrN5/c13-9-4-2-1-3-8(9)5-18-7-17-11(14)10-12(18)16-6-15-10/h1-4,6-7,14H,5H2,(H,15,16)/b14-11-
InChIKeyDGEWYBCIYXVSNS-KAMYIIQDSA-N
XLogP2.05
TPSA70.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.15
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromophenyl)methyl]-7H-purin-6-imine?
The IUPAC name of 3-[(2-bromophenyl)methyl]-7H-purin-6-imine (CID 135435064) is 3-[(2-bromophenyl)methyl]-7H-purin-6-imine.
What is the SMILES notation for 3-[(2-bromophenyl)methyl]-7H-purin-6-imine?
The canonical SMILES for 3-[(2-bromophenyl)methyl]-7H-purin-6-imine is [H]/N=c1\ncn(Cc2ccccc2Br)c2nc[nH]c12.
What is the InChIKey of 3-[(2-bromophenyl)methyl]-7H-purin-6-imine?
The InChIKey is DGEWYBCIYXVSNS-KAMYIIQDSA-N. The full InChI is InChI=1S/C12H10BrN5/c13-9-4-2-1-3-8(9)5-18-7-17-11(14)10-12(18)16-6-15-10/h1-4,6-7,14H,5H2,(H,15,16)/b14-11-.
What are the key properties of 3-[(2-bromophenyl)methyl]-7H-purin-6-imine?
3-[(2-bromophenyl)methyl]-7H-purin-6-imine has a molecular weight of 304.15 g/mol, XLogP of 2.05, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromophenyl)methyl]-7H-purin-6-imine is sourced from PubChem (CID 135435064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).