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

C12H9Cl2N5 — CID 135604493

IUPAC3-[(2,6-dichlorophenyl)methyl]-7H-purin-6-imine
SMILES[H]/N=c1\ncn(Cc2c(Cl)cccc2Cl)c2nc[nH]c12
InChIInChI=1S/C12H9Cl2N5/c13-8-2-1-3-9(14)7(8)4-19-6-18-11(15)10-12(19)17-5-16-10/h1-3,5-6,15H,4H2,(H,16,17)/b15-11-
InChIKeyPTGZLMDHJWZZTO-PTNGSMBKSA-N
MW294.14 g/mol
LogP2.59
Rot. Bonds2

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

3-[(2,6-dichlorophenyl)methyl]-7H-purin-6-imine (PubChem CID 135604493) has the molecular formula C12H9Cl2N5 and a molecular weight of 294.14 g/mol. Its IUPAC name is 3-[(2,6-dichlorophenyl)methyl]-7H-purin-6-imine.

Molecular Properties

Compound Name3-[(2,6-dichlorophenyl)methyl]-7H-purin-6-imine
PubChem CID135604493
Molecular FormulaC12H9Cl2N5
Molecular Weight294.14 g/mol
Exact Mass293.02
IUPAC Name3-[(2,6-dichlorophenyl)methyl]-7H-purin-6-imine
SMILES[H]/N=c1\ncn(Cc2c(Cl)cccc2Cl)c2nc[nH]c12
InChIInChI=1S/C12H9Cl2N5/c13-8-2-1-3-9(14)7(8)4-19-6-18-11(15)10-12(19)17-5-16-10/h1-3,5-6,15H,4H2,(H,16,17)/b15-11-
InChIKeyPTGZLMDHJWZZTO-PTNGSMBKSA-N
XLogP2.59
TPSA70.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.14
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-dichlorophenyl)methyl]-7H-purin-6-imine?
The IUPAC name of 3-[(2,6-dichlorophenyl)methyl]-7H-purin-6-imine (CID 135604493) is 3-[(2,6-dichlorophenyl)methyl]-7H-purin-6-imine.
What is the SMILES notation for 3-[(2,6-dichlorophenyl)methyl]-7H-purin-6-imine?
The canonical SMILES for 3-[(2,6-dichlorophenyl)methyl]-7H-purin-6-imine is [H]/N=c1\ncn(Cc2c(Cl)cccc2Cl)c2nc[nH]c12.
What is the InChIKey of 3-[(2,6-dichlorophenyl)methyl]-7H-purin-6-imine?
The InChIKey is PTGZLMDHJWZZTO-PTNGSMBKSA-N. The full InChI is InChI=1S/C12H9Cl2N5/c13-8-2-1-3-9(14)7(8)4-19-6-18-11(15)10-12(19)17-5-16-10/h1-3,5-6,15H,4H2,(H,16,17)/b15-11-.
What are the key properties of 3-[(2,6-dichlorophenyl)methyl]-7H-purin-6-imine?
3-[(2,6-dichlorophenyl)methyl]-7H-purin-6-imine has a molecular weight of 294.14 g/mol, XLogP of 2.59, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-dichlorophenyl)methyl]-7H-purin-6-imine is sourced from PubChem (CID 135604493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).