(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate

C21H20N4O6 — CID 4261016

IUPAC(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
SMILESCc1ccc2c(COC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)cc(=O)oc2c1C
InChIInChI=1S/C21H20N4O6/c1-11-5-6-14-13(7-15(26)31-18(14)12(11)2)9-30-16(27)8-25-10-22-19-17(25)20(28)24(4)21(29)23(19)3/h5-7,10H,8-9H2,1-4H3
InChIKeyJNPLFZXWYYOIOZ-UHFFFAOYSA-N
MW424.41 g/mol
LogP0.90
Rot. Bonds4

About (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate

(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate (PubChem CID 4261016) has the molecular formula C21H20N4O6 and a molecular weight of 424.41 g/mol. Its IUPAC name is (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate.

Molecular Properties

Compound Name(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
PubChem CID4261016
Molecular FormulaC21H20N4O6
Molecular Weight424.41 g/mol
Exact Mass424.14
IUPAC Name(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
SMILESCc1ccc2c(COC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)cc(=O)oc2c1C
InChIInChI=1S/C21H20N4O6/c1-11-5-6-14-13(7-15(26)31-18(14)12(11)2)9-30-16(27)8-25-10-22-19-17(25)20(28)24(4)21(29)23(19)3/h5-7,10H,8-9H2,1-4H3
InChIKeyJNPLFZXWYYOIOZ-UHFFFAOYSA-N
XLogP0.90
TPSA118.33 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

7-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]-1,3-dimethylpurine-2,6-dione
CID 40666106
(3-methylphenyl)methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 42979961
4-O-[(7,8-dimethyl-2-oxochromen-4-yl)methyl] 1-O-ethyl but-2-enedioate
CID 4238078
(4-tert-butylphenyl)methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 3887278
2-oxopropyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 4692441
(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 135729889
(7,8-dimethyl-2-oxochromen-4-yl)methyl pyridine-2-carboxylate
CID 2552705
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-(4-fluorophenyl)propanoate
CID 8552924
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(5-acetyl-2-methoxyphenyl)acetate
CID 8534826
(7,8-dimethyl-2-oxochromen-4-yl)methyl 3-(4-oxocinnolin-1-yl)propanoate
CID 55444218
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3,4-dimethylphenyl)acetamide
CID 775363
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(4-bromo-2-fluorophenoxy)acetate
CID 29394573

Frequently Asked Questions

What is the IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
The IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate (CID 4261016) is (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate.
What is the SMILES notation for (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
The canonical SMILES for (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate is Cc1ccc2c(COC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)cc(=O)oc2c1C.
What is the InChIKey of (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
The InChIKey is JNPLFZXWYYOIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O6/c1-11-5-6-14-13(7-15(26)31-18(14)12(11)2)9-30-16(27)8-25-10-22-19-17(25)20(28)24(4)21(29)23(19)3/h5-7,10H,8-9H2,1-4H3.
What are the key properties of (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate has a molecular weight of 424.41 g/mol, XLogP of 0.90, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (7,8-dimethyl-2-oxochromen-4-yl)methyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate is sourced from PubChem (CID 4261016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).