8-(6-chloro-3-pyridinyl)-3-ethyl-7H-purine-2,6-dione

C12H10ClN5O2 — CID 147125697

IUPAC8-(6-chloro-3-pyridinyl)-3-ethyl-7H-purine-2,6-dione
SMILESCCn1c(=O)[nH]c(=O)c2[nH]c(-c3ccc(Cl)nc3)nc21
InChIInChI=1S/C12H10ClN5O2/c1-2-18-10-8(11(19)17-12(18)20)15-9(16-10)6-3-4-7(13)14-5-6/h3-5H,2H2,1H3,(H,15,16)(H,17,19,20)
InChIKeyBPFPWNOWMWPALN-UHFFFAOYSA-N
MW291.70 g/mol
LogP1.15
Rot. Bonds2

About 8-(6-chloro-3-pyridinyl)-3-ethyl-7H-purine-2,6-dione

8-(6-chloro-3-pyridinyl)-3-ethyl-7H-purine-2,6-dione (PubChem CID 147125697) has the molecular formula C12H10ClN5O2 and a molecular weight of 291.70 g/mol. Its IUPAC name is 8-(6-chloro-3-pyridinyl)-3-ethyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-(6-chloro-3-pyridinyl)-3-ethyl-7H-purine-2,6-dione
PubChem CID147125697
Molecular FormulaC12H10ClN5O2
Molecular Weight291.70 g/mol
Exact Mass291.05
IUPAC Name8-(6-chloro-3-pyridinyl)-3-ethyl-7H-purine-2,6-dione
SMILESCCn1c(=O)[nH]c(=O)c2[nH]c(-c3ccc(Cl)nc3)nc21
InChIInChI=1S/C12H10ClN5O2/c1-2-18-10-8(11(19)17-12(18)20)15-9(16-10)6-3-4-7(13)14-5-6/h3-5H,2H2,1H3,(H,15,16)(H,17,19,20)
InChIKeyBPFPWNOWMWPALN-UHFFFAOYSA-N
XLogP1.15
TPSA96.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.70
LogP ≤ 51.15
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

3-ethyl-8-(6-methyl-3-pyridinyl)-7H-purine-2,6-dione
CID 115925584
8-(6-chloro-3-pyridinyl)-1,3-diethyl-7H-purine-2,6-dione
CID 87251417
3-ethyl-8-(4-ethylphenyl)-7H-purine-2,6-dione
CID 115600488
8-(4-chlorophenyl)-3-propyl-7H-purine-2,6-dione
CID 91980635
8-(3-bromo-4-methylphenyl)-3-ethyl-7H-purine-2,6-dione
CID 115877858
8-(5-chlorofuran-2-yl)-3-ethyl-7H-purine-2,6-dione
CID 106688329
8-(2,5-dichlorophenyl)-3-ethyl-7H-purine-2,6-dione
CID 115925610
8-(3-bromophenyl)-3-ethyl-7H-purine-2,6-dione
CID 115600497
8-(6-chloro-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]purine-2,6-dione
CID 148608207
6-(3-ethyl-2,6-dioxo-7H-purin-8-yl)pyridine-3-carbonitrile
CID 115925575
3-ethyl-8-(1,2-oxazol-3-yl)-7H-purine-2,6-dione
CID 136926833
8-(6-chloro-3-pyridinyl)-7-[(4-cyclopropylphenyl)methyl]-3-ethylpurine-2,6-dione
CID 147851458

Frequently Asked Questions

What is the IUPAC name of 8-(6-chloro-3-pyridinyl)-3-ethyl-7H-purine-2,6-dione?
The IUPAC name of 8-(6-chloro-3-pyridinyl)-3-ethyl-7H-purine-2,6-dione (CID 147125697) is 8-(6-chloro-3-pyridinyl)-3-ethyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-(6-chloro-3-pyridinyl)-3-ethyl-7H-purine-2,6-dione?
The canonical SMILES for 8-(6-chloro-3-pyridinyl)-3-ethyl-7H-purine-2,6-dione is CCn1c(=O)[nH]c(=O)c2[nH]c(-c3ccc(Cl)nc3)nc21.
What is the InChIKey of 8-(6-chloro-3-pyridinyl)-3-ethyl-7H-purine-2,6-dione?
The InChIKey is BPFPWNOWMWPALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN5O2/c1-2-18-10-8(11(19)17-12(18)20)15-9(16-10)6-3-4-7(13)14-5-6/h3-5H,2H2,1H3,(H,15,16)(H,17,19,20).
What are the key properties of 8-(6-chloro-3-pyridinyl)-3-ethyl-7H-purine-2,6-dione?
8-(6-chloro-3-pyridinyl)-3-ethyl-7H-purine-2,6-dione has a molecular weight of 291.70 g/mol, XLogP of 1.15, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(6-chloro-3-pyridinyl)-3-ethyl-7H-purine-2,6-dione is sourced from PubChem (CID 147125697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).