(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-(1-phenylpyrazol-4-yl)acetate

C22H24N6O4 — CID 55528712

IUPAC(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-(1-phenylpyrazol-4-yl)acetate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)Cc1cnn(-c3ccccc3)c1)n2C
InChIInChI=1S/C22H24N6O4/c1-3-4-10-27-20-19(21(30)25-22(27)31)26(2)17(24-20)14-32-18(29)11-15-12-23-28(13-15)16-8-6-5-7-9-16/h5-9,12-13H,3-4,10-11,14H2,1-2H3,(H,25,30,31)
InChIKeyJRAVCEMSRYAUNH-UHFFFAOYSA-N
MW436.47 g/mol
LogP1.70
Rot. Bonds8

About (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-(1-phenylpyrazol-4-yl)acetate

(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-(1-phenylpyrazol-4-yl)acetate (PubChem CID 55528712) has the molecular formula C22H24N6O4 and a molecular weight of 436.47 g/mol. Its IUPAC name is (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-(1-phenylpyrazol-4-yl)acetate.

Molecular Properties

Compound Name(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-(1-phenylpyrazol-4-yl)acetate
PubChem CID55528712
Molecular FormulaC22H24N6O4
Molecular Weight436.47 g/mol
Exact Mass436.19
IUPAC Name(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-(1-phenylpyrazol-4-yl)acetate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)Cc1cnn(-c3ccccc3)c1)n2C
InChIInChI=1S/C22H24N6O4/c1-3-4-10-27-20-19(21(30)25-22(27)31)26(2)17(24-20)14-32-18(29)11-15-12-23-28(13-15)16-8-6-5-7-9-16/h5-9,12-13H,3-4,10-11,14H2,1-2H3,(H,25,30,31)
InChIKeyJRAVCEMSRYAUNH-UHFFFAOYSA-N
XLogP1.70
TPSA116.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-(3,4-dichlorophenyl)acetate
CID 55394010
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-ethylbenzoate
CID 7503989
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-(4-methylphenyl)acetate
CID 55402728
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 3-(1H-indol-3-yl)propanoate
CID 55398267
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-ethylsulfonylbenzoate
CID 55404246
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl benzoate
CID 4791325
benzyl 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]propanoate
CID 41350760
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7504022
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-(2-phenyl-1,3-oxazol-4-yl)acetate
CID 55449200
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-propan-2-ylbenzoate
CID 7506476
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl (2E,4E)-hexa-2,4-dienoate
CID 7503987
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-thiophen-2-ylacetate
CID 55397427

Frequently Asked Questions

What is the IUPAC name of (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-(1-phenylpyrazol-4-yl)acetate?
The IUPAC name of (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-(1-phenylpyrazol-4-yl)acetate (CID 55528712) is (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-(1-phenylpyrazol-4-yl)acetate.
What is the SMILES notation for (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-(1-phenylpyrazol-4-yl)acetate?
The canonical SMILES for (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-(1-phenylpyrazol-4-yl)acetate is CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)Cc1cnn(-c3ccccc3)c1)n2C.
What is the InChIKey of (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-(1-phenylpyrazol-4-yl)acetate?
The InChIKey is JRAVCEMSRYAUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O4/c1-3-4-10-27-20-19(21(30)25-22(27)31)26(2)17(24-20)14-32-18(29)11-15-12-23-28(13-15)16-8-6-5-7-9-16/h5-9,12-13H,3-4,10-11,14H2,1-2H3,(H,25,30,31).
What are the key properties of (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-(1-phenylpyrazol-4-yl)acetate?
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-(1-phenylpyrazol-4-yl)acetate has a molecular weight of 436.47 g/mol, XLogP of 1.70, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-(1-phenylpyrazol-4-yl)acetate is sourced from PubChem (CID 55528712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).