methyl 2-chloro-5-[(3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]benzoate

C16H15ClN4O4 — CID 129249436

IUPACmethyl 2-chloro-5-[(3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]benzoate
SMILESCOC(=O)c1cc(Cn2c(=O)c3c(ncn3C)n(C)c2=O)ccc1Cl
InChIInChI=1S/C16H15ClN4O4/c1-19-8-18-13-12(19)14(22)21(16(24)20(13)2)7-9-4-5-11(17)10(6-9)15(23)25-3/h4-6,8H,7H2,1-3H3
InChIKeyKARDSVQZQPSTDK-UHFFFAOYSA-N
MW362.77 g/mol
LogP0.92
Rot. Bonds3

About methyl 2-chloro-5-[(3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]benzoate

methyl 2-chloro-5-[(3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]benzoate (PubChem CID 129249436) has the molecular formula C16H15ClN4O4 and a molecular weight of 362.77 g/mol. Its IUPAC name is methyl 2-chloro-5-[(3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-[(3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]benzoate
PubChem CID129249436
Molecular FormulaC16H15ClN4O4
Molecular Weight362.77 g/mol
Exact Mass362.08
IUPAC Namemethyl 2-chloro-5-[(3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]benzoate
SMILESCOC(=O)c1cc(Cn2c(=O)c3c(ncn3C)n(C)c2=O)ccc1Cl
InChIInChI=1S/C16H15ClN4O4/c1-19-8-18-13-12(19)14(22)21(16(24)20(13)2)7-9-4-5-11(17)10(6-9)15(23)25-3/h4-6,8H,7H2,1-3H3
InChIKeyKARDSVQZQPSTDK-UHFFFAOYSA-N
XLogP0.92
TPSA88.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.77
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-[(3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]benzoate?
The IUPAC name of methyl 2-chloro-5-[(3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]benzoate (CID 129249436) is methyl 2-chloro-5-[(3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]benzoate.
What is the SMILES notation for methyl 2-chloro-5-[(3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]benzoate?
The canonical SMILES for methyl 2-chloro-5-[(3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]benzoate is COC(=O)c1cc(Cn2c(=O)c3c(ncn3C)n(C)c2=O)ccc1Cl.
What is the InChIKey of methyl 2-chloro-5-[(3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]benzoate?
The InChIKey is KARDSVQZQPSTDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4O4/c1-19-8-18-13-12(19)14(22)21(16(24)20(13)2)7-9-4-5-11(17)10(6-9)15(23)25-3/h4-6,8H,7H2,1-3H3.
What are the key properties of methyl 2-chloro-5-[(3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]benzoate?
methyl 2-chloro-5-[(3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]benzoate has a molecular weight of 362.77 g/mol, XLogP of 0.92, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-[(3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]benzoate is sourced from PubChem (CID 129249436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).