N-benzyl-N-[(2,6-dichlorophenyl)methyl]-7H-purin-6-amine

C19H15Cl2N5 — CID 1115257

IUPACN-benzyl-N-[(2,6-dichlorophenyl)methyl]-7H-purin-6-amine
SMILESClc1cccc(Cl)c1CN(Cc1ccccc1)c1ncnc2nc[nH]c12
InChIInChI=1S/C19H15Cl2N5/c20-15-7-4-8-16(21)14(15)10-26(9-13-5-2-1-3-6-13)19-17-18(23-11-22-17)24-12-25-19/h1-8,11-12H,9-10H2,(H,22,23,24,25)
InChIKeySDEUANFQWZQARP-UHFFFAOYSA-N
MW384.27 g/mol
LogP4.87
Rot. Bonds5

About N-benzyl-N-[(2,6-dichlorophenyl)methyl]-7H-purin-6-amine

N-benzyl-N-[(2,6-dichlorophenyl)methyl]-7H-purin-6-amine (PubChem CID 1115257) has the molecular formula C19H15Cl2N5 and a molecular weight of 384.27 g/mol. Its IUPAC name is N-benzyl-N-[(2,6-dichlorophenyl)methyl]-7H-purin-6-amine.

Molecular Properties

Compound NameN-benzyl-N-[(2,6-dichlorophenyl)methyl]-7H-purin-6-amine
PubChem CID1115257
Molecular FormulaC19H15Cl2N5
Molecular Weight384.27 g/mol
Exact Mass383.07
IUPAC NameN-benzyl-N-[(2,6-dichlorophenyl)methyl]-7H-purin-6-amine
SMILESClc1cccc(Cl)c1CN(Cc1ccccc1)c1ncnc2nc[nH]c12
InChIInChI=1S/C19H15Cl2N5/c20-15-7-4-8-16(21)14(15)10-26(9-13-5-2-1-3-6-13)19-17-18(23-11-22-17)24-12-25-19/h1-8,11-12H,9-10H2,(H,22,23,24,25)
InChIKeySDEUANFQWZQARP-UHFFFAOYSA-N
XLogP4.87
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.27
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(2,6-dichlorophenyl)methyl]-7H-purin-6-amine?
The IUPAC name of N-benzyl-N-[(2,6-dichlorophenyl)methyl]-7H-purin-6-amine (CID 1115257) is N-benzyl-N-[(2,6-dichlorophenyl)methyl]-7H-purin-6-amine.
What is the SMILES notation for N-benzyl-N-[(2,6-dichlorophenyl)methyl]-7H-purin-6-amine?
The canonical SMILES for N-benzyl-N-[(2,6-dichlorophenyl)methyl]-7H-purin-6-amine is Clc1cccc(Cl)c1CN(Cc1ccccc1)c1ncnc2nc[nH]c12.
What is the InChIKey of N-benzyl-N-[(2,6-dichlorophenyl)methyl]-7H-purin-6-amine?
The InChIKey is SDEUANFQWZQARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2N5/c20-15-7-4-8-16(21)14(15)10-26(9-13-5-2-1-3-6-13)19-17-18(23-11-22-17)24-12-25-19/h1-8,11-12H,9-10H2,(H,22,23,24,25).
What are the key properties of N-benzyl-N-[(2,6-dichlorophenyl)methyl]-7H-purin-6-amine?
N-benzyl-N-[(2,6-dichlorophenyl)methyl]-7H-purin-6-amine has a molecular weight of 384.27 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(2,6-dichlorophenyl)methyl]-7H-purin-6-amine is sourced from PubChem (CID 1115257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).