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

C20H24N4O4 — CID 18776681

IUPAC(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 4-methylbenzoate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)c1ccc(C)cc1)n2CC
InChIInChI=1S/C20H24N4O4/c1-4-6-11-24-17-16(18(25)22-20(24)27)23(5-2)15(21-17)12-28-19(26)14-9-7-13(3)8-10-14/h7-10H,4-6,11-12H2,1-3H3,(H,22,25,27)
InChIKeySKVPDLNJTHSUMO-UHFFFAOYSA-N
MW384.44 g/mol
LogP2.37
Rot. Bonds7

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

(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 4-methylbenzoate (PubChem CID 18776681) has the molecular formula C20H24N4O4 and a molecular weight of 384.44 g/mol. Its IUPAC name is (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 4-methylbenzoate.

Molecular Properties

Compound Name(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 4-methylbenzoate
PubChem CID18776681
Molecular FormulaC20H24N4O4
Molecular Weight384.44 g/mol
Exact Mass384.18
IUPAC Name(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 4-methylbenzoate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)c1ccc(C)cc1)n2CC
InChIInChI=1S/C20H24N4O4/c1-4-6-11-24-17-16(18(25)22-20(24)27)23(5-2)15(21-17)12-28-19(26)14-9-7-13(3)8-10-14/h7-10H,4-6,11-12H2,1-3H3,(H,22,25,27)
InChIKeySKVPDLNJTHSUMO-UHFFFAOYSA-N
XLogP2.37
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 ≤ 52.37
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-propan-2-yloxybenzoate
CID 46606539
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-(4-methylphenyl)acetate
CID 55402728
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl benzoate
CID 4791325
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2,3-dimethyl-1H-indole-5-carboxylate
CID 46827713
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-methoxybenzoate
CID 7503927
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 4-(4-methylphenoxy)butanoate
CID 46605878
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-ethylbenzoate
CID 7503989
(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 3-(dimethylamino)benzoate
CID 7506606
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl butanoate
CID 7503949
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 6-chloropyridine-3-carboxylate
CID 30280136
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-propan-2-ylbenzoate
CID 7506476

Frequently Asked Questions

What is the IUPAC name of (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 4-methylbenzoate?
The IUPAC name of (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 4-methylbenzoate (CID 18776681) is (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 4-methylbenzoate.
What is the SMILES notation for (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 4-methylbenzoate?
The canonical SMILES for (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 4-methylbenzoate is CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)c1ccc(C)cc1)n2CC.
What is the InChIKey of (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 4-methylbenzoate?
The InChIKey is SKVPDLNJTHSUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4/c1-4-6-11-24-17-16(18(25)22-20(24)27)23(5-2)15(21-17)12-28-19(26)14-9-7-13(3)8-10-14/h7-10H,4-6,11-12H2,1-3H3,(H,22,25,27).
What are the key properties of (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 4-methylbenzoate?
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 4-methylbenzoate has a molecular weight of 384.44 g/mol, XLogP of 2.37, 7 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 4-methylbenzoate is sourced from PubChem (CID 18776681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).