(4-tert-butylphenyl)methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate

C20H24N4O4 — CID 3887278

IUPAC(4-tert-butylphenyl)methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
SMILESCn1c(=O)c2c(ncn2CC(=O)OCc2ccc(C(C)(C)C)cc2)n(C)c1=O
InChIInChI=1S/C20H24N4O4/c1-20(2,3)14-8-6-13(7-9-14)11-28-15(25)10-24-12-21-17-16(24)18(26)23(5)19(27)22(17)4/h6-9,12H,10-11H2,1-5H3
InChIKeyAKLYMJJXQSSQCO-UHFFFAOYSA-N
MW384.44 g/mol
LogP1.47
Rot. Bonds4

About (4-tert-butylphenyl)methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate

(4-tert-butylphenyl)methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate (PubChem CID 3887278) has the molecular formula C20H24N4O4 and a molecular weight of 384.44 g/mol. Its IUPAC name is (4-tert-butylphenyl)methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate.

Molecular Properties

Compound Name(4-tert-butylphenyl)methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
PubChem CID3887278
Molecular FormulaC20H24N4O4
Molecular Weight384.44 g/mol
Exact Mass384.18
IUPAC Name(4-tert-butylphenyl)methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
SMILESCn1c(=O)c2c(ncn2CC(=O)OCc2ccc(C(C)(C)C)cc2)n(C)c1=O
InChIInChI=1S/C20H24N4O4/c1-20(2,3)14-8-6-13(7-9-14)11-28-15(25)10-24-12-21-17-16(24)18(26)23(5)19(27)22(17)4/h6-9,12H,10-11H2,1-5H3
InChIKeyAKLYMJJXQSSQCO-UHFFFAOYSA-N
XLogP1.47
TPSA88.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(3-methylphenyl)methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 42979961
[1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 16525697
(4-chlorophenyl)methyl 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoate
CID 7829349
2-oxopropyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 4692441
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-[4-(trifluoromethyl)phenyl]acetate
CID 33297738
4-tert-butyl-N-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoyl]benzamide
CID 25487299
7-[2-(4-hydroxyphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 17410865
N-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]-2-phenylacetamide
CID 16567061
[2-(cyclohexylamino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 4240792
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 25390660
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,2-diphenylpropyl)acetamide;methane
CID 161164511
(2-naphthalen-1-yl-2-oxoethyl) 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 9360657

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
The IUPAC name of (4-tert-butylphenyl)methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate (CID 3887278) is (4-tert-butylphenyl)methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate.
What is the SMILES notation for (4-tert-butylphenyl)methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
The canonical SMILES for (4-tert-butylphenyl)methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate is Cn1c(=O)c2c(ncn2CC(=O)OCc2ccc(C(C)(C)C)cc2)n(C)c1=O.
What is the InChIKey of (4-tert-butylphenyl)methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
The InChIKey is AKLYMJJXQSSQCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4/c1-20(2,3)14-8-6-13(7-9-14)11-28-15(25)10-24-12-21-17-16(24)18(26)23(5)19(27)22(17)4/h6-9,12H,10-11H2,1-5H3.
What are the key properties of (4-tert-butylphenyl)methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
(4-tert-butylphenyl)methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate has a molecular weight of 384.44 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate is sourced from PubChem (CID 3887278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).