8-bromo-3-[(2,6-dichlorophenyl)methyl]-7H-purin-6-imine

C12H8BrCl2N5 — CID 138740716

IUPAC8-bromo-3-[(2,6-dichlorophenyl)methyl]-7H-purin-6-imine
SMILES[H]/N=c1\ncn(Cc2c(Cl)cccc2Cl)c2nc(Br)[nH]c12
InChIInChI=1S/C12H8BrCl2N5/c13-12-18-9-10(16)17-5-20(11(9)19-12)4-6-7(14)2-1-3-8(6)15/h1-3,5,16H,4H2,(H,18,19)/b16-10-
InChIKeyMBWQMNVRUONGAY-YBEGLDIGSA-N
MW373.04 g/mol
LogP3.36
Rot. Bonds2

About 8-bromo-3-[(2,6-dichlorophenyl)methyl]-7H-purin-6-imine

8-bromo-3-[(2,6-dichlorophenyl)methyl]-7H-purin-6-imine (PubChem CID 138740716) has the molecular formula C12H8BrCl2N5 and a molecular weight of 373.04 g/mol. Its IUPAC name is 8-bromo-3-[(2,6-dichlorophenyl)methyl]-7H-purin-6-imine.

Molecular Properties

Compound Name8-bromo-3-[(2,6-dichlorophenyl)methyl]-7H-purin-6-imine
PubChem CID138740716
Molecular FormulaC12H8BrCl2N5
Molecular Weight373.04 g/mol
Exact Mass370.93
IUPAC Name8-bromo-3-[(2,6-dichlorophenyl)methyl]-7H-purin-6-imine
SMILES[H]/N=c1\ncn(Cc2c(Cl)cccc2Cl)c2nc(Br)[nH]c12
InChIInChI=1S/C12H8BrCl2N5/c13-12-18-9-10(16)17-5-20(11(9)19-12)4-6-7(14)2-1-3-8(6)15/h1-3,5,16H,4H2,(H,18,19)/b16-10-
InChIKeyMBWQMNVRUONGAY-YBEGLDIGSA-N
XLogP3.36
TPSA70.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.04
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2,6-dichlorophenyl)methyl]-8-methyl-7H-purin-6-imine
CID 138740655
8-bromo-3-[(4-fluorophenyl)methyl]-7H-purin-6-imine
CID 137076992
3-[(2,6-dichlorophenyl)methyl]-8-piperidin-4-yl-7H-purin-6-imine
CID 138740694
3-[(2,6-dichlorophenyl)methyl]-8-[(E)-2-(4-fluorophenyl)ethenyl]-7H-purin-6-imine
CID 139308665
8-(1,3-benzothiazol-5-yl)-3-[(2,6-dichlorophenyl)methyl]-7H-purin-6-imine
CID 138740709
3-[(2,6-dichlorophenyl)methyl]-8-(6-methoxy-3-pyridinyl)-7H-purin-6-imine
CID 155229618
3-[(2,6-dichlorophenyl)methyl]-8-(4-methoxy-3-pyridinyl)-7H-purin-6-imine
CID 138740748
8-(1H-benzimidazol-2-yl)-3-[(3,5-dichloro-4-pyridinyl)methyl]-7H-purin-6-imine
CID 155461590
3-[(4-bromo-2-chloro-3-pyridinyl)methyl]-8-phenyl-7H-purin-6-imine
CID 155461531
3-[(4-bromo-2-chloro-3-pyridinyl)methyl]-8-(2-methylphenyl)-7H-purin-6-imine
CID 155461628
3-[(3,5-dichloro-4-pyridinyl)methyl]-8-[(3R)-3-methylpiperidin-4-yl]-7H-purin-6-imine
CID 155461576
3-[(3,5-dibromo-4-pyridinyl)methyl]-7H-purin-6-imine
CID 139308666

Frequently Asked Questions

What is the IUPAC name of 8-bromo-3-[(2,6-dichlorophenyl)methyl]-7H-purin-6-imine?
The IUPAC name of 8-bromo-3-[(2,6-dichlorophenyl)methyl]-7H-purin-6-imine (CID 138740716) is 8-bromo-3-[(2,6-dichlorophenyl)methyl]-7H-purin-6-imine.
What is the SMILES notation for 8-bromo-3-[(2,6-dichlorophenyl)methyl]-7H-purin-6-imine?
The canonical SMILES for 8-bromo-3-[(2,6-dichlorophenyl)methyl]-7H-purin-6-imine is [H]/N=c1\ncn(Cc2c(Cl)cccc2Cl)c2nc(Br)[nH]c12.
What is the InChIKey of 8-bromo-3-[(2,6-dichlorophenyl)methyl]-7H-purin-6-imine?
The InChIKey is MBWQMNVRUONGAY-YBEGLDIGSA-N. The full InChI is InChI=1S/C12H8BrCl2N5/c13-12-18-9-10(16)17-5-20(11(9)19-12)4-6-7(14)2-1-3-8(6)15/h1-3,5,16H,4H2,(H,18,19)/b16-10-.
What are the key properties of 8-bromo-3-[(2,6-dichlorophenyl)methyl]-7H-purin-6-imine?
8-bromo-3-[(2,6-dichlorophenyl)methyl]-7H-purin-6-imine has a molecular weight of 373.04 g/mol, XLogP of 3.36, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-3-[(2,6-dichlorophenyl)methyl]-7H-purin-6-imine is sourced from PubChem (CID 138740716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).