2-[2-amino-9-[(3,4-dichlorophenyl)methyl]purin-6-yl]guanidine

C13H12Cl2N8 — CID 51352497

IUPAC2-[2-amino-9-[(3,4-dichlorophenyl)methyl]purin-6-yl]guanidine
SMILESNC(N)=Nc1nc(N)nc2c1ncn2Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H12Cl2N8/c14-7-2-1-6(3-8(7)15)4-23-5-19-9-10(20-12(16)17)21-13(18)22-11(9)23/h1-3,5H,4H2,(H6,16,17,18,20,21,22)
InChIKeyQHQGQHAYYNJREN-UHFFFAOYSA-N
MW351.20 g/mol
LogP1.67
Rot. Bonds3

About 2-[2-amino-9-[(3,4-dichlorophenyl)methyl]purin-6-yl]guanidine

2-[2-amino-9-[(3,4-dichlorophenyl)methyl]purin-6-yl]guanidine (PubChem CID 51352497) has the molecular formula C13H12Cl2N8 and a molecular weight of 351.20 g/mol. Its IUPAC name is 2-[2-amino-9-[(3,4-dichlorophenyl)methyl]purin-6-yl]guanidine.

Molecular Properties

Compound Name2-[2-amino-9-[(3,4-dichlorophenyl)methyl]purin-6-yl]guanidine
PubChem CID51352497
Molecular FormulaC13H12Cl2N8
Molecular Weight351.20 g/mol
Exact Mass350.06
IUPAC Name2-[2-amino-9-[(3,4-dichlorophenyl)methyl]purin-6-yl]guanidine
SMILESNC(N)=Nc1nc(N)nc2c1ncn2Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H12Cl2N8/c14-7-2-1-6(3-8(7)15)4-23-5-19-9-10(20-12(16)17)21-13(18)22-11(9)23/h1-3,5H,4H2,(H6,16,17,18,20,21,22)
InChIKeyQHQGQHAYYNJREN-UHFFFAOYSA-N
XLogP1.67
TPSA134.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(2-amino-9-ethylpurin-6-yl)guanidine
CID 71720716
6-chloro-9-[(4-chloro-3-fluorophenyl)methyl]-2-iodopurine
CID 90318543
2-[4-[(2,6-diaminopurin-9-yl)methyl]phenyl]phenol
CID 90332954
methyl 4-[(2,6-diaminopurin-9-yl)methyl]benzoate
CID 86187446
9-[(3-propan-2-ylphenyl)methyl]purine-2,6-diamine
CID 154781600
2-chloro-9-[(4-chloro-3-fluorophenyl)methyl]-N-methylpurin-6-amine
CID 171621164
2-amino-6-chloro-9-[(3,4-dichlorophenyl)methyl]-7H-purine-8-thione
CID 162767093
1-[(3,4-dichlorophenyl)methyl]-4,5,6,7-tetrahydrobenzimidazole
CID 116626338
2-[3-[(6-amino-2-chloropurin-9-yl)methyl]phenyl]acetic acid
CID 23158671
6-chloro-9-[(5-chloro-2,1,3-benzothiadiazol-6-yl)methyl]purin-2-amine
CID 87520351
2-amino-6-chloro-9-[(3,4-dichlorophenyl)methyl]-7H-purin-8-one
CID 162767090
9-[(4-chloro-3-methylphenyl)methyl]-N,N-dimethyl-2-(trifluoromethyl)purin-6-amine
CID 5271771

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-9-[(3,4-dichlorophenyl)methyl]purin-6-yl]guanidine?
The IUPAC name of 2-[2-amino-9-[(3,4-dichlorophenyl)methyl]purin-6-yl]guanidine (CID 51352497) is 2-[2-amino-9-[(3,4-dichlorophenyl)methyl]purin-6-yl]guanidine.
What is the SMILES notation for 2-[2-amino-9-[(3,4-dichlorophenyl)methyl]purin-6-yl]guanidine?
The canonical SMILES for 2-[2-amino-9-[(3,4-dichlorophenyl)methyl]purin-6-yl]guanidine is NC(N)=Nc1nc(N)nc2c1ncn2Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[2-amino-9-[(3,4-dichlorophenyl)methyl]purin-6-yl]guanidine?
The InChIKey is QHQGQHAYYNJREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N8/c14-7-2-1-6(3-8(7)15)4-23-5-19-9-10(20-12(16)17)21-13(18)22-11(9)23/h1-3,5H,4H2,(H6,16,17,18,20,21,22).
What are the key properties of 2-[2-amino-9-[(3,4-dichlorophenyl)methyl]purin-6-yl]guanidine?
2-[2-amino-9-[(3,4-dichlorophenyl)methyl]purin-6-yl]guanidine has a molecular weight of 351.20 g/mol, XLogP of 1.67, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-9-[(3,4-dichlorophenyl)methyl]purin-6-yl]guanidine is sourced from PubChem (CID 51352497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).