2-amino-6-chloro-9-[(3,4-dimethoxyphenyl)methyl]-7H-purin-8-one

C14H14ClN5O3 — CID 86696637

IUPAC2-amino-6-chloro-9-[(3,4-dimethoxyphenyl)methyl]-7H-purin-8-one
SMILESCOc1ccc(Cn2c(=O)[nH]c3c(Cl)nc(N)nc32)cc1OC
InChIInChI=1S/C14H14ClN5O3/c1-22-8-4-3-7(5-9(8)23-2)6-20-12-10(17-14(20)21)11(15)18-13(16)19-12/h3-5H,6H2,1-2H3,(H,17,21)(H2,16,18,19)
InChIKeySOXXUQBEVBLRMV-UHFFFAOYSA-N
MW335.75 g/mol
LogP1.42
Rot. Bonds4

About 2-amino-6-chloro-9-[(3,4-dimethoxyphenyl)methyl]-7H-purin-8-one

2-amino-6-chloro-9-[(3,4-dimethoxyphenyl)methyl]-7H-purin-8-one (PubChem CID 86696637) has the molecular formula C14H14ClN5O3 and a molecular weight of 335.75 g/mol. Its IUPAC name is 2-amino-6-chloro-9-[(3,4-dimethoxyphenyl)methyl]-7H-purin-8-one.

Molecular Properties

Compound Name2-amino-6-chloro-9-[(3,4-dimethoxyphenyl)methyl]-7H-purin-8-one
PubChem CID86696637
Molecular FormulaC14H14ClN5O3
Molecular Weight335.75 g/mol
Exact Mass335.08
IUPAC Name2-amino-6-chloro-9-[(3,4-dimethoxyphenyl)methyl]-7H-purin-8-one
SMILESCOc1ccc(Cn2c(=O)[nH]c3c(Cl)nc(N)nc32)cc1OC
InChIInChI=1S/C14H14ClN5O3/c1-22-8-4-3-7(5-9(8)23-2)6-20-12-10(17-14(20)21)11(15)18-13(16)19-12/h3-5H,6H2,1-2H3,(H,17,21)(H2,16,18,19)
InChIKeySOXXUQBEVBLRMV-UHFFFAOYSA-N
XLogP1.42
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.75
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-chloro-9-[(3,4-dimethoxyphenyl)methyl]-7H-purin-8-one?
The IUPAC name of 2-amino-6-chloro-9-[(3,4-dimethoxyphenyl)methyl]-7H-purin-8-one (CID 86696637) is 2-amino-6-chloro-9-[(3,4-dimethoxyphenyl)methyl]-7H-purin-8-one.
What is the SMILES notation for 2-amino-6-chloro-9-[(3,4-dimethoxyphenyl)methyl]-7H-purin-8-one?
The canonical SMILES for 2-amino-6-chloro-9-[(3,4-dimethoxyphenyl)methyl]-7H-purin-8-one is COc1ccc(Cn2c(=O)[nH]c3c(Cl)nc(N)nc32)cc1OC.
What is the InChIKey of 2-amino-6-chloro-9-[(3,4-dimethoxyphenyl)methyl]-7H-purin-8-one?
The InChIKey is SOXXUQBEVBLRMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN5O3/c1-22-8-4-3-7(5-9(8)23-2)6-20-12-10(17-14(20)21)11(15)18-13(16)19-12/h3-5H,6H2,1-2H3,(H,17,21)(H2,16,18,19).
What are the key properties of 2-amino-6-chloro-9-[(3,4-dimethoxyphenyl)methyl]-7H-purin-8-one?
2-amino-6-chloro-9-[(3,4-dimethoxyphenyl)methyl]-7H-purin-8-one has a molecular weight of 335.75 g/mol, XLogP of 1.42, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-chloro-9-[(3,4-dimethoxyphenyl)methyl]-7H-purin-8-one is sourced from PubChem (CID 86696637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).