(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 5-methylimidazo[1,2-a]pyridine-2-carboxylate

C21H24N6O4 — CID 55401912

IUPAC(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 5-methylimidazo[1,2-a]pyridine-2-carboxylate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)c1cn3c(C)cccc3n1)n2CC
InChIInChI=1S/C21H24N6O4/c1-4-6-10-26-18-17(19(28)24-21(26)30)25(5-2)16(23-18)12-31-20(29)14-11-27-13(3)8-7-9-15(27)22-14/h7-9,11H,4-6,10,12H2,1-3H3,(H,24,28,30)
InChIKeyQXPBYIKUDLNPNQ-UHFFFAOYSA-N
MW424.46 g/mol
LogP2.02
Rot. Bonds7

About (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 5-methylimidazo[1,2-a]pyridine-2-carboxylate

(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 5-methylimidazo[1,2-a]pyridine-2-carboxylate (PubChem CID 55401912) has the molecular formula C21H24N6O4 and a molecular weight of 424.46 g/mol. Its IUPAC name is (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 5-methylimidazo[1,2-a]pyridine-2-carboxylate.

Molecular Properties

Compound Name(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 5-methylimidazo[1,2-a]pyridine-2-carboxylate
PubChem CID55401912
Molecular FormulaC21H24N6O4
Molecular Weight424.46 g/mol
Exact Mass424.19
IUPAC Name(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 5-methylimidazo[1,2-a]pyridine-2-carboxylate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)c1cn3c(C)cccc3n1)n2CC
InChIInChI=1S/C21H24N6O4/c1-4-6-10-26-18-17(19(28)24-21(26)30)25(5-2)16(23-18)12-31-20(29)14-11-27-13(3)8-7-9-15(27)22-14/h7-9,11H,4-6,10,12H2,1-3H3,(H,24,28,30)
InChIKeyQXPBYIKUDLNPNQ-UHFFFAOYSA-N
XLogP2.02
TPSA116.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 5-methylimidazo[1,2-a]pyridine-2-carboxylate with MolForge

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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 2-methyl-6-nitrobenzoate
CID 55459593
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-methoxybenzoate
CID 7503927
(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 2-thiophen-2-yl-1,3-thiazole-4-carboxylate
CID 55402330
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl benzoate
CID 4791325
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
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl butanoate
CID 7503949
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-(4-methylphenyl)acetate
CID 55402728
(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 2,3-dimethyl-1H-indole-5-carboxylate
CID 46827713

Frequently Asked Questions

What is the IUPAC name of (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 5-methylimidazo[1,2-a]pyridine-2-carboxylate?
The IUPAC name of (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 5-methylimidazo[1,2-a]pyridine-2-carboxylate (CID 55401912) is (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 5-methylimidazo[1,2-a]pyridine-2-carboxylate.
What is the SMILES notation for (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 5-methylimidazo[1,2-a]pyridine-2-carboxylate?
The canonical SMILES for (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 5-methylimidazo[1,2-a]pyridine-2-carboxylate is CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)c1cn3c(C)cccc3n1)n2CC.
What is the InChIKey of (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 5-methylimidazo[1,2-a]pyridine-2-carboxylate?
The InChIKey is QXPBYIKUDLNPNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O4/c1-4-6-10-26-18-17(19(28)24-21(26)30)25(5-2)16(23-18)12-31-20(29)14-11-27-13(3)8-7-9-15(27)22-14/h7-9,11H,4-6,10,12H2,1-3H3,(H,24,28,30).
What are the key properties of (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 5-methylimidazo[1,2-a]pyridine-2-carboxylate?
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 5-methylimidazo[1,2-a]pyridine-2-carboxylate has a molecular weight of 424.46 g/mol, XLogP of 2.02, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 5-methylimidazo[1,2-a]pyridine-2-carboxylate is sourced from PubChem (CID 55401912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).