2-amino-9-(4-chlorophenyl)-1H-purin-6-one

C11H8ClN5O — CID 135431348

IUPAC2-amino-9-(4-chlorophenyl)-1H-purin-6-one
SMILESNc1nc2c(ncn2-c2ccc(Cl)cc2)c(=O)[nH]1
InChIInChI=1S/C11H8ClN5O/c12-6-1-3-7(4-2-6)17-5-14-8-9(17)15-11(13)16-10(8)18/h1-5H,(H3,13,15,16,18)
InChIKeyHJXMTLKVNVHLEU-UHFFFAOYSA-N
MW261.67 g/mol
LogP1.34
Rot. Bonds1

About 2-amino-9-(4-chlorophenyl)-1H-purin-6-one

2-amino-9-(4-chlorophenyl)-1H-purin-6-one (PubChem CID 135431348) has the molecular formula C11H8ClN5O and a molecular weight of 261.67 g/mol. Its IUPAC name is 2-amino-9-(4-chlorophenyl)-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-(4-chlorophenyl)-1H-purin-6-one
PubChem CID135431348
Molecular FormulaC11H8ClN5O
Molecular Weight261.67 g/mol
Exact Mass261.04
IUPAC Name2-amino-9-(4-chlorophenyl)-1H-purin-6-one
SMILESNc1nc2c(ncn2-c2ccc(Cl)cc2)c(=O)[nH]1
InChIInChI=1S/C11H8ClN5O/c12-6-1-3-7(4-2-6)17-5-14-8-9(17)15-11(13)16-10(8)18/h1-5H,(H3,13,15,16,18)
InChIKeyHJXMTLKVNVHLEU-UHFFFAOYSA-N
XLogP1.34
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.67
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-9-(4-chlorophenyl)-1H-purin-6-one?
The IUPAC name of 2-amino-9-(4-chlorophenyl)-1H-purin-6-one (CID 135431348) is 2-amino-9-(4-chlorophenyl)-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-(4-chlorophenyl)-1H-purin-6-one?
The canonical SMILES for 2-amino-9-(4-chlorophenyl)-1H-purin-6-one is Nc1nc2c(ncn2-c2ccc(Cl)cc2)c(=O)[nH]1.
What is the InChIKey of 2-amino-9-(4-chlorophenyl)-1H-purin-6-one?
The InChIKey is HJXMTLKVNVHLEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN5O/c12-6-1-3-7(4-2-6)17-5-14-8-9(17)15-11(13)16-10(8)18/h1-5H,(H3,13,15,16,18).
What are the key properties of 2-amino-9-(4-chlorophenyl)-1H-purin-6-one?
2-amino-9-(4-chlorophenyl)-1H-purin-6-one has a molecular weight of 261.67 g/mol, XLogP of 1.34, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-(4-chlorophenyl)-1H-purin-6-one is sourced from PubChem (CID 135431348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).