1,3-dimethyl-7-(4-phenylbutan-2-yl)purine-2,6-dione

C17H20N4O2 — CID 60529422

IUPAC1,3-dimethyl-7-(4-phenylbutan-2-yl)purine-2,6-dione
SMILESCC(CCc1ccccc1)n1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C17H20N4O2/c1-12(9-10-13-7-5-4-6-8-13)21-11-18-15-14(21)16(22)20(3)17(23)19(15)2/h4-8,11-12H,9-10H2,1-3H3
InChIKeyPHPQQTCOHRNNOL-UHFFFAOYSA-N
MW312.37 g/mol
LogP1.63
Rot. Bonds4

About 1,3-dimethyl-7-(4-phenylbutan-2-yl)purine-2,6-dione

1,3-dimethyl-7-(4-phenylbutan-2-yl)purine-2,6-dione (PubChem CID 60529422) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is 1,3-dimethyl-7-(4-phenylbutan-2-yl)purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-(4-phenylbutan-2-yl)purine-2,6-dione
PubChem CID60529422
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Name1,3-dimethyl-7-(4-phenylbutan-2-yl)purine-2,6-dione
SMILESCC(CCc1ccccc1)n1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C17H20N4O2/c1-12(9-10-13-7-5-4-6-8-13)21-11-18-15-14(21)16(22)20(3)17(23)19(15)2/h4-8,11-12H,9-10H2,1-3H3
InChIKeyPHPQQTCOHRNNOL-UHFFFAOYSA-N
XLogP1.63
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoic acid
CID 118471919
7-(difluoromethyl)-1,3-dimethylpurine-2,6-dione;ethane
CID 145188712
1,3-dimethyl-7-[2-methyl-3-(2-phenylethylamino)propyl]purine-2,6-dione chloride
CID 110176328
1-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl benzoate
CID 23455185
ethyl (2R)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-phenylacetate
CID 40661292
7-(1-aminopropan-2-yl)-1-methyl-3-propan-2-ylpurine-2,6-dione
CID 82465688
1,3-dimethyl-5-(4-phenylbutan-2-ylamino)pyrido[2,3-d]pyrimidine-2,4-dione
CID 16845484
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methyl-N-phenylpropanamide
CID 4805082
benzyl-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-methylazanium
CID 6969275
1,3,6-trimethyl-5-(4-phenylbutan-2-ylamino)pyrido[2,3-d]pyrimidine-2,4-dione
CID 16845120
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methylpropanamide
CID 46824514
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methylsulfanylphenyl)propanamide
CID 51140042

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-(4-phenylbutan-2-yl)purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-(4-phenylbutan-2-yl)purine-2,6-dione (CID 60529422) is 1,3-dimethyl-7-(4-phenylbutan-2-yl)purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-(4-phenylbutan-2-yl)purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-(4-phenylbutan-2-yl)purine-2,6-dione is CC(CCc1ccccc1)n1cnc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 1,3-dimethyl-7-(4-phenylbutan-2-yl)purine-2,6-dione?
The InChIKey is PHPQQTCOHRNNOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2/c1-12(9-10-13-7-5-4-6-8-13)21-11-18-15-14(21)16(22)20(3)17(23)19(15)2/h4-8,11-12H,9-10H2,1-3H3.
What are the key properties of 1,3-dimethyl-7-(4-phenylbutan-2-yl)purine-2,6-dione?
1,3-dimethyl-7-(4-phenylbutan-2-yl)purine-2,6-dione has a molecular weight of 312.37 g/mol, XLogP of 1.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-(4-phenylbutan-2-yl)purine-2,6-dione is sourced from PubChem (CID 60529422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).