1-(6-chloro-3-pyridinyl)-3,7-dihydropurine-2,6-dione

C10H6ClN5O2 — CID 86628662

IUPAC1-(6-chloro-3-pyridinyl)-3,7-dihydropurine-2,6-dione
SMILESO=c1[nH]c2nc[nH]c2c(=O)n1-c1ccc(Cl)nc1
InChIInChI=1S/C10H6ClN5O2/c11-6-2-1-5(3-12-6)16-9(17)7-8(14-4-13-7)15-10(16)18/h1-4H,(H,13,14)(H,15,18)
InChIKeyPAPJBVCBSCHDQT-UHFFFAOYSA-N
MW263.64 g/mol
LogP0.45
Rot. Bonds1

About 1-(6-chloro-3-pyridinyl)-3,7-dihydropurine-2,6-dione

1-(6-chloro-3-pyridinyl)-3,7-dihydropurine-2,6-dione (PubChem CID 86628662) has the molecular formula C10H6ClN5O2 and a molecular weight of 263.64 g/mol. Its IUPAC name is 1-(6-chloro-3-pyridinyl)-3,7-dihydropurine-2,6-dione.

Molecular Properties

Compound Name1-(6-chloro-3-pyridinyl)-3,7-dihydropurine-2,6-dione
PubChem CID86628662
Molecular FormulaC10H6ClN5O2
Molecular Weight263.64 g/mol
Exact Mass263.02
IUPAC Name1-(6-chloro-3-pyridinyl)-3,7-dihydropurine-2,6-dione
SMILESO=c1[nH]c2nc[nH]c2c(=O)n1-c1ccc(Cl)nc1
InChIInChI=1S/C10H6ClN5O2/c11-6-2-1-5(3-12-6)16-9(17)7-8(14-4-13-7)15-10(16)18/h1-4H,(H,13,14)(H,15,18)
InChIKeyPAPJBVCBSCHDQT-UHFFFAOYSA-N
XLogP0.45
TPSA96.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.64
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-pyridin-2-yl-3,7-dihydropurine-2,6-dione
CID 170328644
1-acetyl-3,7-dihydropurine-2,6-dione
CID 67716532
1-(6-chloro-3-pyridinyl)-2-oxo-3H-benzimidazole-5-carbonitrile
CID 171100950
2-chloro-5-(2,5-dimethylpyrrol-1-yl)pyridine
CID 10965684
1-(2-phenylethyl)-3,7-dihydropurine-2,6-dione
CID 14969717
1-(6-chloro-3-pyridinyl)-4-(2-trimethylsilylethoxy)-3H-imidazo[4,5-c]pyridin-2-one
CID 177336329
1-[2-amino-4-(2-methoxyethyl)-3-pyridinyl]-3,7-dihydropurine-2,6-dione
CID 67054520
3-(6-chloro-3-pyridinyl)-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 134123749
1-(3-bromoprop-2-enyl)-3,7-dihydropurine-2,6-dione
CID 173080976
8-(2-chlorophenyl)-7-(6-chloro-3-pyridinyl)-1-methyl-3H-purine-2,6-dione;1,4-dioxane
CID 166513968
1-(6-chloro-3-pyridinyl)pyridin-2-one
CID 135221335
2-(3-bicyclo[3.1.0]hexanyl)-3-(6-chloro-3-pyridinyl)-6-(methylamino)pyrimidin-4-one
CID 25124134

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-3-pyridinyl)-3,7-dihydropurine-2,6-dione?
The IUPAC name of 1-(6-chloro-3-pyridinyl)-3,7-dihydropurine-2,6-dione (CID 86628662) is 1-(6-chloro-3-pyridinyl)-3,7-dihydropurine-2,6-dione.
What is the SMILES notation for 1-(6-chloro-3-pyridinyl)-3,7-dihydropurine-2,6-dione?
The canonical SMILES for 1-(6-chloro-3-pyridinyl)-3,7-dihydropurine-2,6-dione is O=c1[nH]c2nc[nH]c2c(=O)n1-c1ccc(Cl)nc1.
What is the InChIKey of 1-(6-chloro-3-pyridinyl)-3,7-dihydropurine-2,6-dione?
The InChIKey is PAPJBVCBSCHDQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClN5O2/c11-6-2-1-5(3-12-6)16-9(17)7-8(14-4-13-7)15-10(16)18/h1-4H,(H,13,14)(H,15,18).
What are the key properties of 1-(6-chloro-3-pyridinyl)-3,7-dihydropurine-2,6-dione?
1-(6-chloro-3-pyridinyl)-3,7-dihydropurine-2,6-dione has a molecular weight of 263.64 g/mol, XLogP of 0.45, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-3-pyridinyl)-3,7-dihydropurine-2,6-dione is sourced from PubChem (CID 86628662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).