6-amino-9-[(4-chlorophenyl)methyl]-7H-purin-8-one

C12H10ClN5O — CID 15539737

IUPAC6-amino-9-[(4-chlorophenyl)methyl]-7H-purin-8-one
SMILESNc1ncnc2c1[nH]c(=O)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C12H10ClN5O/c13-8-3-1-7(2-4-8)5-18-11-9(17-12(18)19)10(14)15-6-16-11/h1-4,6H,5H2,(H,17,19)(H2,14,15,16)
InChIKeyHVKHRKAAVBEMAA-UHFFFAOYSA-N
MW275.70 g/mol
LogP1.40
Rot. Bonds2

About 6-amino-9-[(4-chlorophenyl)methyl]-7H-purin-8-one

6-amino-9-[(4-chlorophenyl)methyl]-7H-purin-8-one (PubChem CID 15539737) has the molecular formula C12H10ClN5O and a molecular weight of 275.70 g/mol. Its IUPAC name is 6-amino-9-[(4-chlorophenyl)methyl]-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-9-[(4-chlorophenyl)methyl]-7H-purin-8-one
PubChem CID15539737
Molecular FormulaC12H10ClN5O
Molecular Weight275.70 g/mol
Exact Mass275.06
IUPAC Name6-amino-9-[(4-chlorophenyl)methyl]-7H-purin-8-one
SMILESNc1ncnc2c1[nH]c(=O)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C12H10ClN5O/c13-8-3-1-7(2-4-8)5-18-11-9(17-12(18)19)10(14)15-6-16-11/h1-4,6H,5H2,(H,17,19)(H2,14,15,16)
InChIKeyHVKHRKAAVBEMAA-UHFFFAOYSA-N
XLogP1.40
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.70
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-Azanyl-9-[(4-bromanyl-2-fluoranyl-phenyl)methyl]-6-chloranyl-purin-8-ol
CID 155920144
n4-Benzyl-6-chloropyrimidine-4,5-diamine
CID 258596
6-amino-9-benzyl-2-methyl-7H-purin-8-one
CID 9816506
9-butyl-6-{[(4-chlorophenyl)methyl]amino}-9H-purine-2-carbonitrile
CID 24777048
3-[(4-Chlorophenyl)methyl]-7-Ethyl-Purine-2,6-Dione
CID 112499930
6-amino-9-benzyl-2-(pentylamino)-7H-purin-8-one
CID 9797417
6-amino-2-(butylamino)-9-[(6-chloro-3-pyridinyl)methyl]-7H-purin-8-one
CID 9819683
6-Amino-9-benzyl-8-hydroxy-2-methoxypurine
CID 9838330
6-amino-9-benzyl-2-(methylamino)-7H-purin-8-one
CID 9881888
6-amino-9-benzyl-2-methylsulfanyl-7H-purin-8-one
CID 9882377
6-Amino-9-benzyl-8-hydroxy-2-propoxypurine
CID 9882749
6-Amino-9-benzyl-2-ethoxy-8-hydroxypurine
CID 9903948

Frequently Asked Questions

What is the IUPAC name of 6-amino-9-[(4-chlorophenyl)methyl]-7H-purin-8-one?
The IUPAC name of 6-amino-9-[(4-chlorophenyl)methyl]-7H-purin-8-one (CID 15539737) is 6-amino-9-[(4-chlorophenyl)methyl]-7H-purin-8-one.
What is the SMILES notation for 6-amino-9-[(4-chlorophenyl)methyl]-7H-purin-8-one?
The canonical SMILES for 6-amino-9-[(4-chlorophenyl)methyl]-7H-purin-8-one is Nc1ncnc2c1[nH]c(=O)n2Cc1ccc(Cl)cc1.
What is the InChIKey of 6-amino-9-[(4-chlorophenyl)methyl]-7H-purin-8-one?
The InChIKey is HVKHRKAAVBEMAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN5O/c13-8-3-1-7(2-4-8)5-18-11-9(17-12(18)19)10(14)15-6-16-11/h1-4,6H,5H2,(H,17,19)(H2,14,15,16).
What are the key properties of 6-amino-9-[(4-chlorophenyl)methyl]-7H-purin-8-one?
6-amino-9-[(4-chlorophenyl)methyl]-7H-purin-8-one has a molecular weight of 275.70 g/mol, XLogP of 1.40, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-9-[(4-chlorophenyl)methyl]-7H-purin-8-one is sourced from PubChem (CID 15539737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).