(2-chlorophenyl)methyl 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate

C16H15ClN4O4 — CID 78764624

IUPAC(2-chlorophenyl)methyl 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate
SMILESCn1cnc2c1c(=O)n(CC(=O)OCc1ccccc1Cl)c(=O)n2C
InChIInChI=1S/C16H15ClN4O4/c1-19-9-18-14-13(19)15(23)21(16(24)20(14)2)7-12(22)25-8-10-5-3-4-6-11(10)17/h3-6,9H,7-8H2,1-2H3
InChIKeyJODAAZBJLVQODS-UHFFFAOYSA-N
MW362.77 g/mol
LogP0.83
Rot. Bonds4

About (2-chlorophenyl)methyl 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate

(2-chlorophenyl)methyl 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate (PubChem CID 78764624) has the molecular formula C16H15ClN4O4 and a molecular weight of 362.77 g/mol. Its IUPAC name is (2-chlorophenyl)methyl 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate.

Molecular Properties

Compound Name(2-chlorophenyl)methyl 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate
PubChem CID78764624
Molecular FormulaC16H15ClN4O4
Molecular Weight362.77 g/mol
Exact Mass362.08
IUPAC Name(2-chlorophenyl)methyl 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate
SMILESCn1cnc2c1c(=O)n(CC(=O)OCc1ccccc1Cl)c(=O)n2C
InChIInChI=1S/C16H15ClN4O4/c1-19-9-18-14-13(19)15(23)21(16(24)20(14)2)7-12(22)25-8-10-5-3-4-6-11(10)17/h3-6,9H,7-8H2,1-2H3
InChIKeyJODAAZBJLVQODS-UHFFFAOYSA-N
XLogP0.83
TPSA88.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.77
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-bromopropyl 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate
CID 168957622
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide
CID 47096637
[2-[di(propan-2-yl)amino]-2-oxoethyl] 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate
CID 31733548
[2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate
CID 167782250
N-(4-amino-3,5-dichlorophenyl)-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide
CID 51266113
1-benzyl-3,7-dimethylpurine-2,6-dione;chloro hypochlorite;selane
CID 174537042
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate
CID 55379014
(2-fluorophenyl)methyl 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]acetate
CID 3451694
ethyl 5-(3,7-dimethyl-2,6-dioxopurin-1-yl)pentanoate
CID 10852312
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[(4-methoxyphenyl)-phenylmethyl]acetamide
CID 55369675
3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 2-naphthalen-2-ylacetate
CID 7828526
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(2-phenylphenyl)acetamide
CID 26727406

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)methyl 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate?
The IUPAC name of (2-chlorophenyl)methyl 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate (CID 78764624) is (2-chlorophenyl)methyl 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate.
What is the SMILES notation for (2-chlorophenyl)methyl 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate?
The canonical SMILES for (2-chlorophenyl)methyl 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate is Cn1cnc2c1c(=O)n(CC(=O)OCc1ccccc1Cl)c(=O)n2C.
What is the InChIKey of (2-chlorophenyl)methyl 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate?
The InChIKey is JODAAZBJLVQODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4O4/c1-19-9-18-14-13(19)15(23)21(16(24)20(14)2)7-12(22)25-8-10-5-3-4-6-11(10)17/h3-6,9H,7-8H2,1-2H3.
What are the key properties of (2-chlorophenyl)methyl 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate?
(2-chlorophenyl)methyl 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate has a molecular weight of 362.77 g/mol, XLogP of 0.83, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)methyl 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate is sourced from PubChem (CID 78764624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).