7-butyl-3-methyl-1-(2-oxopropyl)-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione

C19H26N6O3 — CID 16856032

IUPAC7-butyl-3-methyl-1-(2-oxopropyl)-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione
SMILESCCCCn1c(-n2nc(C)c(C)c2C)nc2c1c(=O)n(CC(C)=O)c(=O)n2C
InChIInChI=1S/C19H26N6O3/c1-7-8-9-23-15-16(20-18(23)25-14(5)12(3)13(4)21-25)22(6)19(28)24(17(15)27)10-11(2)26/h7-10H2,1-6H3
InChIKeyYLEDPTFGTZJHDW-UHFFFAOYSA-N
MW386.46 g/mol
LogP1.40
Rot. Bonds6

About 7-butyl-3-methyl-1-(2-oxopropyl)-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione

7-butyl-3-methyl-1-(2-oxopropyl)-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione (PubChem CID 16856032) has the molecular formula C19H26N6O3 and a molecular weight of 386.46 g/mol. Its IUPAC name is 7-butyl-3-methyl-1-(2-oxopropyl)-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione.

Molecular Properties

Compound Name7-butyl-3-methyl-1-(2-oxopropyl)-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione
PubChem CID16856032
Molecular FormulaC19H26N6O3
Molecular Weight386.46 g/mol
Exact Mass386.21
IUPAC Name7-butyl-3-methyl-1-(2-oxopropyl)-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione
SMILESCCCCn1c(-n2nc(C)c(C)c2C)nc2c1c(=O)n(CC(C)=O)c(=O)n2C
InChIInChI=1S/C19H26N6O3/c1-7-8-9-23-15-16(20-18(23)25-14(5)12(3)13(4)21-25)22(6)19(28)24(17(15)27)10-11(2)26/h7-10H2,1-6H3
InChIKeyYLEDPTFGTZJHDW-UHFFFAOYSA-N
XLogP1.40
TPSA96.71 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

3-methyl-1,7-dipropyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione
CID 16855929
1-(3,3-dimethyl-2-oxobutyl)-3-methyl-7-(2-methylpropyl)-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione
CID 16856070
1-(2-ethoxyethyl)-7-ethyl-3-methyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione
CID 16855920
1-[(E)-but-2-enyl]-3,7-dimethyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione
CID 16855837
1-(2-methoxyethyl)-3-methyl-7-prop-2-enyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione
CID 16856170
3-methyl-1-(2-piperidin-1-ylethyl)-7-prop-2-enyl-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione
CID 16856177
2-[8-(3,5-diethylpyrazol-1-yl)-3-methyl-7-(2-methylprop-2-enyl)-2,6-dioxopurin-1-yl]acetamide
CID 16857086
2-[8-(3,5-dimethylpyrazol-1-yl)-3-methyl-2,6-dioxo-7-(3-phenylpropyl)purin-1-yl]acetamide
CID 16854951
6-[(2R)-butan-2-yl]-4,7,8-trimethyl-2-(2-oxopropyl)purino[7,8-a]imidazole-1,3-dione
CID 40789293
8-bromo-1-butyl-7-ethyl-3-methylpurine-2,6-dione
CID 90440976
2-(6-butyl-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl)acetamide
CID 16626865
3,7-dimethyl-1-(2-oxopropyl)-8-propyl-2-sulfanylidenepurin-6-one
CID 138402932

Frequently Asked Questions

What is the IUPAC name of 7-butyl-3-methyl-1-(2-oxopropyl)-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione?
The IUPAC name of 7-butyl-3-methyl-1-(2-oxopropyl)-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione (CID 16856032) is 7-butyl-3-methyl-1-(2-oxopropyl)-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione.
What is the SMILES notation for 7-butyl-3-methyl-1-(2-oxopropyl)-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione?
The canonical SMILES for 7-butyl-3-methyl-1-(2-oxopropyl)-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione is CCCCn1c(-n2nc(C)c(C)c2C)nc2c1c(=O)n(CC(C)=O)c(=O)n2C.
What is the InChIKey of 7-butyl-3-methyl-1-(2-oxopropyl)-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione?
The InChIKey is YLEDPTFGTZJHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O3/c1-7-8-9-23-15-16(20-18(23)25-14(5)12(3)13(4)21-25)22(6)19(28)24(17(15)27)10-11(2)26/h7-10H2,1-6H3.
What are the key properties of 7-butyl-3-methyl-1-(2-oxopropyl)-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione?
7-butyl-3-methyl-1-(2-oxopropyl)-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione has a molecular weight of 386.46 g/mol, XLogP of 1.40, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butyl-3-methyl-1-(2-oxopropyl)-8-(3,4,5-trimethylpyrazol-1-yl)purine-2,6-dione is sourced from PubChem (CID 16856032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).