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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Related Compounds

1-benzyl-3,7-dimethylpurine-2,6-dione;chloro hypochlorite;selane
CID 174537042
1-[(5-chloro-1-methylindol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione
CID 129249720
3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 2-chloro-4-fluorobenzoate
CID 8764103
1-[(4-chloro-2-fluorophenyl)methyl]-3,7-dimethylpurine-2,6-dione
CID 625547
N-[2-(4-chlorophenyl)ethyl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide
CID 27646584
N-(4-amino-3,5-dichlorophenyl)-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide
CID 51266113
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide
CID 47096637
3-[1-[(3,4-dichlorophenyl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]cyclobutane-1-carboxylic acid
CID 129249996
(2-chlorophenyl)methyl 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate
CID 78764624
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]acetamide
CID 55840190
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(3,5-dimethylphenyl)acetamide
CID 26696316
methyl 4-[(1,5,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl)methyl]benzoate
CID 50812728

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).