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

C12H7Cl2N5O2 — CID 135416496

IUPAC2-amino-9-(2,4-dichlorobenzoyl)-1H-purin-6-one
SMILESNc1nc2c(ncn2C(=O)c2ccc(Cl)cc2Cl)c(=O)[nH]1
InChIInChI=1S/C12H7Cl2N5O2/c13-5-1-2-6(7(14)3-5)11(21)19-4-16-8-9(19)17-12(15)18-10(8)20/h1-4H,(H3,15,17,18,20)
InChIKeyBGLQMWHMCABDMU-UHFFFAOYSA-N
MW324.13 g/mol
LogP1.70
Rot. Bonds1

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

2-amino-9-(2,4-dichlorobenzoyl)-1H-purin-6-one (PubChem CID 135416496) has the molecular formula C12H7Cl2N5O2 and a molecular weight of 324.13 g/mol. Its IUPAC name is 2-amino-9-(2,4-dichlorobenzoyl)-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-(2,4-dichlorobenzoyl)-1H-purin-6-one
PubChem CID135416496
Molecular FormulaC12H7Cl2N5O2
Molecular Weight324.13 g/mol
Exact Mass323.00
IUPAC Name2-amino-9-(2,4-dichlorobenzoyl)-1H-purin-6-one
SMILESNc1nc2c(ncn2C(=O)c2ccc(Cl)cc2Cl)c(=O)[nH]1
InChIInChI=1S/C12H7Cl2N5O2/c13-5-1-2-6(7(14)3-5)11(21)19-4-16-8-9(19)17-12(15)18-10(8)20/h1-4H,(H3,15,17,18,20)
InChIKeyBGLQMWHMCABDMU-UHFFFAOYSA-N
XLogP1.70
TPSA106.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.13
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-9-prop-2-enoyl-1H-purin-6-one
CID 175161679
2-amino-9-(3-aminophenyl)-1H-purin-6-one;hydrochloride
CID 135539668
2-amino-9-(2-aminoethyl)-1H-purin-6-one;hydrochloride
CID 162422020
2-amino-9-ethyl-1H-purin-6-one
CID 135415584
2-amino-9-[[1-(4-chlorophenoxy)-3-hydroxypropan-2-yl]oxymethyl]-1H-purin-6-one
CID 135745173
2-amino-9-(6-hydroxyhexyl)-1H-purin-6-one
CID 135415593
9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-1H-purin-6-one
CID 137128754
2-amino-9-[(1R,2R)-2-hydroxycycloheptyl]-1H-purin-6-one
CID 135439454
2-amino-9-(3-methylphenyl)-1H-purin-6-one
CID 135416977
[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-(4-chlorobenzoyl)oxyoxolan-2-yl]methyl 4-chlorobenzoate
CID 135530631
2-amino-9-(4-hydroxy-2-methylidenecyclopentyl)-1H-purin-6-one
CID 137031211
[4-[(2-amino-6-oxo-1H-purin-7-yl)methyl]phenyl]boronic acid;[4-[(2-amino-6-oxo-1H-purin-9-yl)methyl]phenyl]boronic acid
CID 167651504

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-(2,4-dichlorobenzoyl)-1H-purin-6-one?
The IUPAC name of 2-amino-9-(2,4-dichlorobenzoyl)-1H-purin-6-one (CID 135416496) is 2-amino-9-(2,4-dichlorobenzoyl)-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-(2,4-dichlorobenzoyl)-1H-purin-6-one?
The canonical SMILES for 2-amino-9-(2,4-dichlorobenzoyl)-1H-purin-6-one is Nc1nc2c(ncn2C(=O)c2ccc(Cl)cc2Cl)c(=O)[nH]1.
What is the InChIKey of 2-amino-9-(2,4-dichlorobenzoyl)-1H-purin-6-one?
The InChIKey is BGLQMWHMCABDMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Cl2N5O2/c13-5-1-2-6(7(14)3-5)11(21)19-4-16-8-9(19)17-12(15)18-10(8)20/h1-4H,(H3,15,17,18,20).
What are the key properties of 2-amino-9-(2,4-dichlorobenzoyl)-1H-purin-6-one?
2-amino-9-(2,4-dichlorobenzoyl)-1H-purin-6-one has a molecular weight of 324.13 g/mol, XLogP of 1.70, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-(2,4-dichlorobenzoyl)-1H-purin-6-one is sourced from PubChem (CID 135416496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).