8-(6-chloro-2-methyl-3-pyridinyl)-3-cyclobutyl-1-methyl-7H-purine-2,6-dione

C16H16ClN5O2 — CID 163450683

IUPAC8-(6-chloro-2-methyl-3-pyridinyl)-3-cyclobutyl-1-methyl-7H-purine-2,6-dione
SMILESCc1nc(Cl)ccc1-c1nc2c([nH]1)c(=O)n(C)c(=O)n2C1CCC1
InChIInChI=1S/C16H16ClN5O2/c1-8-10(6-7-11(17)18-8)13-19-12-14(20-13)22(9-4-3-5-9)16(24)21(2)15(12)23/h6-7,9H,3-5H2,1-2H3,(H,19,20)
InChIKeyBGIJFBKOXWADNY-UHFFFAOYSA-N
MW345.79 g/mol
LogP2.17
Rot. Bonds2

About 8-(6-chloro-2-methyl-3-pyridinyl)-3-cyclobutyl-1-methyl-7H-purine-2,6-dione

8-(6-chloro-2-methyl-3-pyridinyl)-3-cyclobutyl-1-methyl-7H-purine-2,6-dione (PubChem CID 163450683) has the molecular formula C16H16ClN5O2 and a molecular weight of 345.79 g/mol. Its IUPAC name is 8-(6-chloro-2-methyl-3-pyridinyl)-3-cyclobutyl-1-methyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-(6-chloro-2-methyl-3-pyridinyl)-3-cyclobutyl-1-methyl-7H-purine-2,6-dione
PubChem CID163450683
Molecular FormulaC16H16ClN5O2
Molecular Weight345.79 g/mol
Exact Mass345.10
IUPAC Name8-(6-chloro-2-methyl-3-pyridinyl)-3-cyclobutyl-1-methyl-7H-purine-2,6-dione
SMILESCc1nc(Cl)ccc1-c1nc2c([nH]1)c(=O)n(C)c(=O)n2C1CCC1
InChIInChI=1S/C16H16ClN5O2/c1-8-10(6-7-11(17)18-8)13-19-12-14(20-13)22(9-4-3-5-9)16(24)21(2)15(12)23/h6-7,9H,3-5H2,1-2H3,(H,19,20)
InChIKeyBGIJFBKOXWADNY-UHFFFAOYSA-N
XLogP2.17
TPSA85.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.79
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 8-(6-chloro-2-methyl-3-pyridinyl)-3-cyclobutyl-1-methyl-7H-purine-2,6-dione with MolForge

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Related Compounds

3-cyclohexyl-8-hydrazinyl-1-methyl-7H-purine-2,6-dione
CID 82465201
8-chloro-1,3-dicyclohexyl-7H-purine-2,6-dione
CID 158695416
1,3-dicyclopropyl-8-methyl-7H-purine-2,6-dione
CID 54291692
8-(5-bromo-2-hydroxyphenyl)-1,3-dimethyl-7H-purine-2,6-dione
CID 136863765
6-chloro-3-(2,6-dimethylpiperidin-1-yl)-2-methylpyridine
CID 82225092
(E)-3-[4-(1,3-dicyclohexyl-2,6-dioxo-7H-purin-8-yl)phenyl]prop-2-enoic acid;2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 157333043
8-(6-chloro-3-pyridinyl)-1,3-diethyl-7H-purine-2,6-dione
CID 87251417
1,3-dicyclohexyl-8-[6-[(1-methyl-5-oxopyrrolidin-3-yl)methylamino]-3-pyridinyl]-7H-purine-2,6-dione
CID 175516370
3-cyclohexyl-8-(ethylamino)-1,7-dimethylpurine-2,6-dione
CID 82465217
8-[1-(benzenesulfonyl)piperidin-3-yl]-1,3-dimethyl-7H-purine-2,6-dione
CID 91948279
8-(2-aminoethyl)-3-cyclohexyl-1-ethyl-7H-purine-2,6-dione
CID 82465205
8-(2-amino-5-chlorophenyl)-1,3-dipropyl-7H-purine-2,6-dione
CID 10904528

Frequently Asked Questions

What is the IUPAC name of 8-(6-chloro-2-methyl-3-pyridinyl)-3-cyclobutyl-1-methyl-7H-purine-2,6-dione?
The IUPAC name of 8-(6-chloro-2-methyl-3-pyridinyl)-3-cyclobutyl-1-methyl-7H-purine-2,6-dione (CID 163450683) is 8-(6-chloro-2-methyl-3-pyridinyl)-3-cyclobutyl-1-methyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-(6-chloro-2-methyl-3-pyridinyl)-3-cyclobutyl-1-methyl-7H-purine-2,6-dione?
The canonical SMILES for 8-(6-chloro-2-methyl-3-pyridinyl)-3-cyclobutyl-1-methyl-7H-purine-2,6-dione is Cc1nc(Cl)ccc1-c1nc2c([nH]1)c(=O)n(C)c(=O)n2C1CCC1.
What is the InChIKey of 8-(6-chloro-2-methyl-3-pyridinyl)-3-cyclobutyl-1-methyl-7H-purine-2,6-dione?
The InChIKey is BGIJFBKOXWADNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN5O2/c1-8-10(6-7-11(17)18-8)13-19-12-14(20-13)22(9-4-3-5-9)16(24)21(2)15(12)23/h6-7,9H,3-5H2,1-2H3,(H,19,20).
What are the key properties of 8-(6-chloro-2-methyl-3-pyridinyl)-3-cyclobutyl-1-methyl-7H-purine-2,6-dione?
8-(6-chloro-2-methyl-3-pyridinyl)-3-cyclobutyl-1-methyl-7H-purine-2,6-dione has a molecular weight of 345.79 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(6-chloro-2-methyl-3-pyridinyl)-3-cyclobutyl-1-methyl-7H-purine-2,6-dione is sourced from PubChem (CID 163450683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).