3,7-dimethyl-8-(4-methylphenyl)-1-prop-2-ynylpurine-2,6-dione

C17H16N4O2 — CID 89243440

IUPAC3,7-dimethyl-8-(4-methylphenyl)-1-prop-2-ynylpurine-2,6-dione
SMILESC#CCn1c(=O)c2c(nc(-c3ccc(C)cc3)n2C)n(C)c1=O
InChIInChI=1S/C17H16N4O2/c1-5-10-21-16(22)13-15(20(4)17(21)23)18-14(19(13)3)12-8-6-11(2)7-9-12/h1,6-9H,10H2,2-4H3
InChIKeyGJKYQVFZYTYIJQ-UHFFFAOYSA-N
MW308.34 g/mol
LogP1.04
Rot. Bonds2

About 3,7-dimethyl-8-(4-methylphenyl)-1-prop-2-ynylpurine-2,6-dione

3,7-dimethyl-8-(4-methylphenyl)-1-prop-2-ynylpurine-2,6-dione (PubChem CID 89243440) has the molecular formula C17H16N4O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is 3,7-dimethyl-8-(4-methylphenyl)-1-prop-2-ynylpurine-2,6-dione.

Molecular Properties

Compound Name3,7-dimethyl-8-(4-methylphenyl)-1-prop-2-ynylpurine-2,6-dione
PubChem CID89243440
Molecular FormulaC17H16N4O2
Molecular Weight308.34 g/mol
Exact Mass308.13
IUPAC Name3,7-dimethyl-8-(4-methylphenyl)-1-prop-2-ynylpurine-2,6-dione
SMILESC#CCn1c(=O)c2c(nc(-c3ccc(C)cc3)n2C)n(C)c1=O
InChIInChI=1S/C17H16N4O2/c1-5-10-21-16(22)13-15(20(4)17(21)23)18-14(19(13)3)12-8-6-11(2)7-9-12/h1,6-9H,10H2,2-4H3
InChIKeyGJKYQVFZYTYIJQ-UHFFFAOYSA-N
XLogP1.04
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

8-(2-methoxyphenyl)-3,7-dimethyl-1-prop-2-ynylpurine-2,6-dione
CID 88896689
3-ethyl-7-methyl-8-(3-methylphenyl)-1-prop-2-ynylpurine-2,6-dione
CID 88896690
3,7-dimethyl-8-methylsulfonyl-1-prop-2-ynylpurine-2,6-dione
CID 146282996
4-[8-(3,4-dimethoxyphenyl)-7-methyl-2,6-dioxo-1-prop-2-ynylpurin-3-yl]butanenitrile
CID 88896655
8-(3,4-dimethoxyphenyl)-7-methyl-3-(3-oxobutan-2-yl)-1-prop-2-ynylpurine-2,6-dione
CID 88896584
3,7-dimethyl-8-[2-(3-methylphenyl)ethynyl]-1-prop-2-ynylpurine-2,6-dione;8-[2-(3-hydroxyphenyl)ethynyl]-3,7-dimethyl-1-prop-2-ynylpurine-2,6-dione
CID 157395062
4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)benzenesulfonate
CID 59749118
8-[(E)-2-(3-aminophenyl)ethenyl]-3,7-dimethyl-1-prop-2-ynylpurine-2,6-dione
CID 10854256
1-methyl-9-(4-propan-2-ylphenyl)-3-prop-2-ynyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 72697651
1,3,7-trimethyl-8-(6-methyl-3-pyridinyl)purine-2,6-dione
CID 167483189
N-[4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)phenyl]acetamide
CID 90855996
1,7-dimethyl-8-methylsulfanyl-3-prop-2-ynylpurine-2,6-dione
CID 153298174

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-8-(4-methylphenyl)-1-prop-2-ynylpurine-2,6-dione?
The IUPAC name of 3,7-dimethyl-8-(4-methylphenyl)-1-prop-2-ynylpurine-2,6-dione (CID 89243440) is 3,7-dimethyl-8-(4-methylphenyl)-1-prop-2-ynylpurine-2,6-dione.
What is the SMILES notation for 3,7-dimethyl-8-(4-methylphenyl)-1-prop-2-ynylpurine-2,6-dione?
The canonical SMILES for 3,7-dimethyl-8-(4-methylphenyl)-1-prop-2-ynylpurine-2,6-dione is C#CCn1c(=O)c2c(nc(-c3ccc(C)cc3)n2C)n(C)c1=O.
What is the InChIKey of 3,7-dimethyl-8-(4-methylphenyl)-1-prop-2-ynylpurine-2,6-dione?
The InChIKey is GJKYQVFZYTYIJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2/c1-5-10-21-16(22)13-15(20(4)17(21)23)18-14(19(13)3)12-8-6-11(2)7-9-12/h1,6-9H,10H2,2-4H3.
What are the key properties of 3,7-dimethyl-8-(4-methylphenyl)-1-prop-2-ynylpurine-2,6-dione?
3,7-dimethyl-8-(4-methylphenyl)-1-prop-2-ynylpurine-2,6-dione has a molecular weight of 308.34 g/mol, XLogP of 1.04, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-8-(4-methylphenyl)-1-prop-2-ynylpurine-2,6-dione is sourced from PubChem (CID 89243440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).