(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-ethylbenzoate

C20H24N4O4 — CID 7503989

IUPAC(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-ethylbenzoate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)c1ccc(CC)cc1)n2C
InChIInChI=1S/C20H24N4O4/c1-4-6-11-24-17-16(18(25)22-20(24)27)23(3)15(21-17)12-28-19(26)14-9-7-13(5-2)8-10-14/h7-10H,4-6,11-12H2,1-3H3,(H,22,25,27)
InChIKeyCZHMEFJKXNMTGI-UHFFFAOYSA-N
MW384.44 g/mol
LogP2.14
Rot. Bonds7

About (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-ethylbenzoate

(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-ethylbenzoate (PubChem CID 7503989) has the molecular formula C20H24N4O4 and a molecular weight of 384.44 g/mol. Its IUPAC name is (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-ethylbenzoate.

Molecular Properties

Compound Name(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-ethylbenzoate
PubChem CID7503989
Molecular FormulaC20H24N4O4
Molecular Weight384.44 g/mol
Exact Mass384.18
IUPAC Name(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-ethylbenzoate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)c1ccc(CC)cc1)n2C
InChIInChI=1S/C20H24N4O4/c1-4-6-11-24-17-16(18(25)22-20(24)27)23(3)15(21-17)12-28-19(26)14-9-7-13(5-2)8-10-14/h7-10H,4-6,11-12H2,1-3H3,(H,22,25,27)
InChIKeyCZHMEFJKXNMTGI-UHFFFAOYSA-N
XLogP2.14
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-ethylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
CID 55404147
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-(1,2,4-triazol-1-ylmethyl)benzoate
CID 55502754
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 55399536
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 3,4,5-triethoxybenzoate
CID 55393783
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 4-methylbenzoate
CID 18776681
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl benzoate
CID 4791325
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 3-ethoxy-4-propoxybenzoate
CID 55401162
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-(prop-2-enylsulfamoyl)benzoate
CID 55403102
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 55404150
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-ethylsulfonylbenzoate
CID 55404246
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 2-(3,4-dichlorophenyl)acetate
CID 55394010

Frequently Asked Questions

What is the IUPAC name of (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-ethylbenzoate?
The IUPAC name of (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-ethylbenzoate (CID 7503989) is (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-ethylbenzoate.
What is the SMILES notation for (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-ethylbenzoate?
The canonical SMILES for (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-ethylbenzoate is CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)c1ccc(CC)cc1)n2C.
What is the InChIKey of (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-ethylbenzoate?
The InChIKey is CZHMEFJKXNMTGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4/c1-4-6-11-24-17-16(18(25)22-20(24)27)23(3)15(21-17)12-28-19(26)14-9-7-13(5-2)8-10-14/h7-10H,4-6,11-12H2,1-3H3,(H,22,25,27).
What are the key properties of (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-ethylbenzoate?
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-ethylbenzoate has a molecular weight of 384.44 g/mol, XLogP of 2.14, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-ethylbenzoate is sourced from PubChem (CID 7503989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).