(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-(4-methylphenyl)acetate

C21H26N4O4 — CID 55402728

IUPAC(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-(4-methylphenyl)acetate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)Cc1ccc(C)cc1)n2CC
InChIInChI=1S/C21H26N4O4/c1-4-6-11-25-19-18(20(27)23-21(25)28)24(5-2)16(22-19)13-29-17(26)12-15-9-7-14(3)8-10-15/h7-10H,4-6,11-13H2,1-3H3,(H,23,27,28)
InChIKeyOIUDWELUHWFWPP-UHFFFAOYSA-N
MW398.46 g/mol
LogP2.30
Rot. Bonds8

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

(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-(4-methylphenyl)acetate (PubChem CID 55402728) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-(4-methylphenyl)acetate.

Molecular Properties

Compound Name(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-(4-methylphenyl)acetate
PubChem CID55402728
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Name(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-(4-methylphenyl)acetate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)Cc1ccc(C)cc1)n2CC
InChIInChI=1S/C21H26N4O4/c1-4-6-11-25-19-18(20(27)23-21(25)28)24(5-2)16(22-19)13-29-17(26)12-15-9-7-14(3)8-10-15/h7-10H,4-6,11-13H2,1-3H3,(H,23,27,28)
InChIKeyOIUDWELUHWFWPP-UHFFFAOYSA-N
XLogP2.30
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 4-methylbenzoate
CID 18776681
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 4-(4-methylphenoxy)butanoate
CID 46605878
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl butanoate
CID 7503949
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-thiophen-2-ylacetate
CID 55397427
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-(3,4-dichlorophenyl)acetate
CID 55394010
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-(1,3-benzodioxol-5-yl)propanoate
CID 55471308
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-(2-phenyl-1,3-oxazol-4-yl)acetate
CID 55449200
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-methylthiophene-2-carboxylate
CID 7503940
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 4-propan-2-yloxybenzoate
CID 46606539
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-[(2-ethoxybenzoyl)amino]acetate
CID 46606135
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-acetamido-3-(4-chlorophenyl)propanoate
CID 55402431
2-O-[(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 55393865

Frequently Asked Questions

What is the IUPAC name of (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-(4-methylphenyl)acetate?
The IUPAC name of (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-(4-methylphenyl)acetate (CID 55402728) is (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-(4-methylphenyl)acetate.
What is the SMILES notation for (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-(4-methylphenyl)acetate?
The canonical SMILES for (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-(4-methylphenyl)acetate is CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)Cc1ccc(C)cc1)n2CC.
What is the InChIKey of (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-(4-methylphenyl)acetate?
The InChIKey is OIUDWELUHWFWPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-4-6-11-25-19-18(20(27)23-21(25)28)24(5-2)16(22-19)13-29-17(26)12-15-9-7-14(3)8-10-15/h7-10H,4-6,11-13H2,1-3H3,(H,23,27,28).
What are the key properties of (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-(4-methylphenyl)acetate?
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-(4-methylphenyl)acetate has a molecular weight of 398.46 g/mol, XLogP of 2.30, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-(4-methylphenyl)acetate is sourced from PubChem (CID 55402728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).