2-amino-7-[(4-methoxyphenyl)methyl]-1H-purin-6-one;dihydrochloride

C13H15Cl2N5O2 — CID 135845144

IUPAC2-amino-7-[(4-methoxyphenyl)methyl]-1H-purin-6-one;dihydrochloride
SMILESCOc1ccc(Cn2cnc3nc(N)[nH]c(=O)c32)cc1.Cl.Cl
InChIInChI=1S/C13H13N5O2.2ClH/c1-20-9-4-2-8(3-5-9)6-18-7-15-11-10(18)12(19)17-13(14)16-11;;/h2-5,7H,6H2,1H3,(H3,14,16,17,19);2*1H
InChIKeyQLLAJDISEJWGRV-UHFFFAOYSA-N
MW344.20 g/mol
LogP1.60
Rot. Bonds3

About 2-amino-7-[(4-methoxyphenyl)methyl]-1H-purin-6-one;dihydrochloride

2-amino-7-[(4-methoxyphenyl)methyl]-1H-purin-6-one;dihydrochloride (PubChem CID 135845144) has the molecular formula C13H15Cl2N5O2 and a molecular weight of 344.20 g/mol. Its IUPAC name is 2-amino-7-[(4-methoxyphenyl)methyl]-1H-purin-6-one;dihydrochloride.

Molecular Properties

Compound Name2-amino-7-[(4-methoxyphenyl)methyl]-1H-purin-6-one;dihydrochloride
PubChem CID135845144
Molecular FormulaC13H15Cl2N5O2
Molecular Weight344.20 g/mol
Exact Mass343.06
IUPAC Name2-amino-7-[(4-methoxyphenyl)methyl]-1H-purin-6-one;dihydrochloride
SMILESCOc1ccc(Cn2cnc3nc(N)[nH]c(=O)c32)cc1.Cl.Cl
InChIInChI=1S/C13H13N5O2.2ClH/c1-20-9-4-2-8(3-5-9)6-18-7-15-11-10(18)12(19)17-13(14)16-11;;/h2-5,7H,6H2,1H3,(H3,14,16,17,19);2*1H
InChIKeyQLLAJDISEJWGRV-UHFFFAOYSA-N
XLogP1.60
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.20
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-amino-7-[(4-methoxyphenyl)methyl]-1H-purin-6-one;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-[(4-methoxyphenyl)methyl]-1H-purin-6-one;dihydrochloride?
The IUPAC name of 2-amino-7-[(4-methoxyphenyl)methyl]-1H-purin-6-one;dihydrochloride (CID 135845144) is 2-amino-7-[(4-methoxyphenyl)methyl]-1H-purin-6-one;dihydrochloride.
What is the SMILES notation for 2-amino-7-[(4-methoxyphenyl)methyl]-1H-purin-6-one;dihydrochloride?
The canonical SMILES for 2-amino-7-[(4-methoxyphenyl)methyl]-1H-purin-6-one;dihydrochloride is COc1ccc(Cn2cnc3nc(N)[nH]c(=O)c32)cc1.Cl.Cl.
What is the InChIKey of 2-amino-7-[(4-methoxyphenyl)methyl]-1H-purin-6-one;dihydrochloride?
The InChIKey is QLLAJDISEJWGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O2.2ClH/c1-20-9-4-2-8(3-5-9)6-18-7-15-11-10(18)12(19)17-13(14)16-11;;/h2-5,7H,6H2,1H3,(H3,14,16,17,19);2*1H.
What are the key properties of 2-amino-7-[(4-methoxyphenyl)methyl]-1H-purin-6-one;dihydrochloride?
2-amino-7-[(4-methoxyphenyl)methyl]-1H-purin-6-one;dihydrochloride has a molecular weight of 344.20 g/mol, XLogP of 1.60, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-[(4-methoxyphenyl)methyl]-1H-purin-6-one;dihydrochloride is sourced from PubChem (CID 135845144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).