3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 2,4-dimethylbenzoate

C19H22N4O4 — CID 18085231

IUPAC3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 2,4-dimethylbenzoate
SMILESCc1ccc(C(=O)OCCCn2c(=O)c3c(ncn3C)n(C)c2=O)c(C)c1
InChIInChI=1S/C19H22N4O4/c1-12-6-7-14(13(2)10-12)18(25)27-9-5-8-23-17(24)15-16(20-11-21(15)3)22(4)19(23)26/h6-7,10-11H,5,8-9H2,1-4H3
InChIKeyVIFXOGBDHIAJBI-UHFFFAOYSA-N
MW370.41 g/mol
LogP1.30
Rot. Bonds5

About 3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 2,4-dimethylbenzoate

3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 2,4-dimethylbenzoate (PubChem CID 18085231) has the molecular formula C19H22N4O4 and a molecular weight of 370.41 g/mol. Its IUPAC name is 3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 2,4-dimethylbenzoate.

Molecular Properties

Compound Name3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 2,4-dimethylbenzoate
PubChem CID18085231
Molecular FormulaC19H22N4O4
Molecular Weight370.41 g/mol
Exact Mass370.16
IUPAC Name3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 2,4-dimethylbenzoate
SMILESCc1ccc(C(=O)OCCCn2c(=O)c3c(ncn3C)n(C)c2=O)c(C)c1
InChIInChI=1S/C19H22N4O4/c1-12-6-7-14(13(2)10-12)18(25)27-9-5-8-23-17(24)15-16(20-11-21(15)3)22(4)19(23)26/h6-7,10-11H,5,8-9H2,1-4H3
InChIKeyVIFXOGBDHIAJBI-UHFFFAOYSA-N
XLogP1.30
TPSA88.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 2,5-dimethylbenzoate
CID 18085225
3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 2-chloro-4-fluorobenzoate
CID 8764103
3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 4-phenylbenzoate
CID 42984471
3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 2-(3,5-dimethylphenoxy)acetate
CID 8911675
3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 18776400
ethyl 5-(3,7-dimethyl-2,6-dioxopurin-1-yl)pentanoate
CID 10852312
6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-methylbenzoate
CID 58710693
3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 2-naphthalen-2-ylacetate
CID 7828526
11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecanal
CID 54527415
1-[3-[3-(3-aminopropyl)-7-methyl-2,6-dioxopurin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione
CID 15604420
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(2,5-dimethylphenyl)-N-ethylacetamide
CID 55592365
1-(7-bromoheptyl)-3,7-dimethylpurine-2,6-dione
CID 23313665

Frequently Asked Questions

What is the IUPAC name of 3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 2,4-dimethylbenzoate?
The IUPAC name of 3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 2,4-dimethylbenzoate (CID 18085231) is 3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 2,4-dimethylbenzoate.
What is the SMILES notation for 3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 2,4-dimethylbenzoate?
The canonical SMILES for 3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 2,4-dimethylbenzoate is Cc1ccc(C(=O)OCCCn2c(=O)c3c(ncn3C)n(C)c2=O)c(C)c1.
What is the InChIKey of 3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 2,4-dimethylbenzoate?
The InChIKey is VIFXOGBDHIAJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O4/c1-12-6-7-14(13(2)10-12)18(25)27-9-5-8-23-17(24)15-16(20-11-21(15)3)22(4)19(23)26/h6-7,10-11H,5,8-9H2,1-4H3.
What are the key properties of 3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 2,4-dimethylbenzoate?
3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 2,4-dimethylbenzoate has a molecular weight of 370.41 g/mol, XLogP of 1.30, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl 2,4-dimethylbenzoate is sourced from PubChem (CID 18085231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).