2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 5-chloro-3-methyl-1-benzofuran-2-carboxylate

C19H17ClN4O5 — CID 32875592

IUPAC2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 5-chloro-3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)OCCn2cnc3c2c(=O)n(C)c(=O)n3C)oc2ccc(Cl)cc12
InChIInChI=1S/C19H17ClN4O5/c1-10-12-8-11(20)4-5-13(12)29-15(10)18(26)28-7-6-24-9-21-16-14(24)17(25)23(3)19(27)22(16)2/h4-5,8-9H,6-7H2,1-3H3
InChIKeyYUGAPKFOJHLGQK-UHFFFAOYSA-N
MW416.82 g/mol
LogP2.00
Rot. Bonds4

About 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 5-chloro-3-methyl-1-benzofuran-2-carboxylate

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 5-chloro-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 32875592) has the molecular formula C19H17ClN4O5 and a molecular weight of 416.82 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 5-chloro-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 5-chloro-3-methyl-1-benzofuran-2-carboxylate
PubChem CID32875592
Molecular FormulaC19H17ClN4O5
Molecular Weight416.82 g/mol
Exact Mass416.09
IUPAC Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 5-chloro-3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)OCCn2cnc3c2c(=O)n(C)c(=O)n3C)oc2ccc(Cl)cc12
InChIInChI=1S/C19H17ClN4O5/c1-10-12-8-11(20)4-5-13(12)29-15(10)18(26)28-7-6-24-9-21-16-14(24)17(25)23(3)19(27)22(16)2/h4-5,8-9H,6-7H2,1-3H3
InChIKeyYUGAPKFOJHLGQK-UHFFFAOYSA-N
XLogP2.00
TPSA101.26 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.82
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 5-chloro-3-methyl-1-benzofuran-2-carboxylate with MolForge

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Related Compounds

(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 55479274
2-methylsulfanylethyl 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 78831811
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl benzoate
CID 8025692
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-(4-chlorophenoxy)acetate
CID 3041624
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 7-chloro-1,3-benzodioxole-5-carboxylate
CID 31672906
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-(2,6-dichlorophenyl)acetate
CID 4879045
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-ethylsulfonylbenzoate
CID 55385540
N-(5-chloro-2-methylphenyl)-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide
CID 6494626
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-hydroxy-3-methoxybenzoate
CID 55356166
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 8554603
(4-chlorophenyl)methyl 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoate
CID 7829349
7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 706880

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 5-chloro-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 5-chloro-3-methyl-1-benzofuran-2-carboxylate (CID 32875592) is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 5-chloro-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 5-chloro-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 5-chloro-3-methyl-1-benzofuran-2-carboxylate is Cc1c(C(=O)OCCn2cnc3c2c(=O)n(C)c(=O)n3C)oc2ccc(Cl)cc12.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 5-chloro-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is YUGAPKFOJHLGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O5/c1-10-12-8-11(20)4-5-13(12)29-15(10)18(26)28-7-6-24-9-21-16-14(24)17(25)23(3)19(27)22(16)2/h4-5,8-9H,6-7H2,1-3H3.
What are the key properties of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 5-chloro-3-methyl-1-benzofuran-2-carboxylate?
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 5-chloro-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 416.82 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 5-chloro-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 32875592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).