8-chloro-3-methyl-7-(3-methylbut-2-enyl)-1-pent-4-ynylpurine-2,6-dione

C16H19ClN4O2 — CID 57498873

IUPAC8-chloro-3-methyl-7-(3-methylbut-2-enyl)-1-pent-4-ynylpurine-2,6-dione
SMILESC#CCCCn1c(=O)c2c(nc(Cl)n2CC=C(C)C)n(C)c1=O
InChIInChI=1S/C16H19ClN4O2/c1-5-6-7-9-21-14(22)12-13(19(4)16(21)23)18-15(17)20(12)10-8-11(2)3/h1,8H,6-7,9-10H2,2-4H3
InChIKeyMYJGVLVOHKJQFF-UHFFFAOYSA-N
MW334.81 g/mol
LogP1.93
Rot. Bonds5

About 8-chloro-3-methyl-7-(3-methylbut-2-enyl)-1-pent-4-ynylpurine-2,6-dione

8-chloro-3-methyl-7-(3-methylbut-2-enyl)-1-pent-4-ynylpurine-2,6-dione (PubChem CID 57498873) has the molecular formula C16H19ClN4O2 and a molecular weight of 334.81 g/mol. Its IUPAC name is 8-chloro-3-methyl-7-(3-methylbut-2-enyl)-1-pent-4-ynylpurine-2,6-dione.

Molecular Properties

Compound Name8-chloro-3-methyl-7-(3-methylbut-2-enyl)-1-pent-4-ynylpurine-2,6-dione
PubChem CID57498873
Molecular FormulaC16H19ClN4O2
Molecular Weight334.81 g/mol
Exact Mass334.12
IUPAC Name8-chloro-3-methyl-7-(3-methylbut-2-enyl)-1-pent-4-ynylpurine-2,6-dione
SMILESC#CCCCn1c(=O)c2c(nc(Cl)n2CC=C(C)C)n(C)c1=O
InChIInChI=1S/C16H19ClN4O2/c1-5-6-7-9-21-14(22)12-13(19(4)16(21)23)18-15(17)20(12)10-8-11(2)3/h1,8H,6-7,9-10H2,2-4H3
InChIKeyMYJGVLVOHKJQFF-UHFFFAOYSA-N
XLogP1.93
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.81
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

8-bromo-3-methyl-7-(3-methylbut-2-enyl)-1-pent-4-enylpurine-2,6-dione
CID 57498874
8-chloro-1-(2-hydroxyethyl)-3,7-dimethylpurine-2,6-dione
CID 3048476
1-(bromomethyl)-8-chloro-7-ethyl-3-methylpurine-2,6-dione
CID 67170826
8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-prop-2-ynylpurine-2,6-dione
CID 57498933
7-but-2-ynyl-8-chloro-1,3-dimethylpurine-2,6-dione
CID 22029437
8-(3-aminopiperidin-1-yl)-1-butyl-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione
CID 57498929
8-[1-aminopropan-2-yl(methyl)amino]-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione
CID 57499388
1-butyl-8-chloro-3-ethyl-7-prop-2-enylpurine-2,6-dione;8-chloro-3-ethyl-1-(3-hydroxypropyl)-7-prop-2-enylpurine-2,6-dione
CID 162078725
8-chloro-1,3-dimethyl-7-(3-methylbutyl)purine-2,6-dione
CID 3239845
7-methyl-1,3-bis(3-methylbut-2-enyl)-8-nitropurine-2,6-dione
CID 10066267
[2-[(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)methylsulfanyl]-2-oxoethyl]-triethylazanium
CID 54322270
1,3-dimethyl-7-(3-methylbut-2-enyl)-8-(1-nitropiperidin-4-yl)purine-2,6-dione
CID 152678385

Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-methyl-7-(3-methylbut-2-enyl)-1-pent-4-ynylpurine-2,6-dione?
The IUPAC name of 8-chloro-3-methyl-7-(3-methylbut-2-enyl)-1-pent-4-ynylpurine-2,6-dione (CID 57498873) is 8-chloro-3-methyl-7-(3-methylbut-2-enyl)-1-pent-4-ynylpurine-2,6-dione.
What is the SMILES notation for 8-chloro-3-methyl-7-(3-methylbut-2-enyl)-1-pent-4-ynylpurine-2,6-dione?
The canonical SMILES for 8-chloro-3-methyl-7-(3-methylbut-2-enyl)-1-pent-4-ynylpurine-2,6-dione is C#CCCCn1c(=O)c2c(nc(Cl)n2CC=C(C)C)n(C)c1=O.
What is the InChIKey of 8-chloro-3-methyl-7-(3-methylbut-2-enyl)-1-pent-4-ynylpurine-2,6-dione?
The InChIKey is MYJGVLVOHKJQFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O2/c1-5-6-7-9-21-14(22)12-13(19(4)16(21)23)18-15(17)20(12)10-8-11(2)3/h1,8H,6-7,9-10H2,2-4H3.
What are the key properties of 8-chloro-3-methyl-7-(3-methylbut-2-enyl)-1-pent-4-ynylpurine-2,6-dione?
8-chloro-3-methyl-7-(3-methylbut-2-enyl)-1-pent-4-ynylpurine-2,6-dione has a molecular weight of 334.81 g/mol, XLogP of 1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-methyl-7-(3-methylbut-2-enyl)-1-pent-4-ynylpurine-2,6-dione is sourced from PubChem (CID 57498873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).