methyl (E)-3-(1,3-dibutyl-7-methyl-2,6-dioxopurin-8-yl)prop-2-enoate

C18H26N4O4 — CID 10338688

IUPACmethyl (E)-3-(1,3-dibutyl-7-methyl-2,6-dioxopurin-8-yl)prop-2-enoate
SMILESCCCCn1c(=O)c2c(nc(/C=C/C(=O)OC)n2C)n(CCCC)c1=O
InChIInChI=1S/C18H26N4O4/c1-5-7-11-21-16-15(17(24)22(18(21)25)12-8-6-2)20(3)13(19-16)9-10-14(23)26-4/h9-10H,5-8,11-12H2,1-4H3/b10-9+
InChIKeyUTKYGZDVPDWGQD-MDZDMXLPSA-N
MW362.43 g/mol
LogP1.68
Rot. Bonds8

About methyl (E)-3-(1,3-dibutyl-7-methyl-2,6-dioxopurin-8-yl)prop-2-enoate

methyl (E)-3-(1,3-dibutyl-7-methyl-2,6-dioxopurin-8-yl)prop-2-enoate (PubChem CID 10338688) has the molecular formula C18H26N4O4 and a molecular weight of 362.43 g/mol. Its IUPAC name is methyl (E)-3-(1,3-dibutyl-7-methyl-2,6-dioxopurin-8-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(1,3-dibutyl-7-methyl-2,6-dioxopurin-8-yl)prop-2-enoate
PubChem CID10338688
Molecular FormulaC18H26N4O4
Molecular Weight362.43 g/mol
Exact Mass362.20
IUPAC Namemethyl (E)-3-(1,3-dibutyl-7-methyl-2,6-dioxopurin-8-yl)prop-2-enoate
SMILESCCCCn1c(=O)c2c(nc(/C=C/C(=O)OC)n2C)n(CCCC)c1=O
InChIInChI=1S/C18H26N4O4/c1-5-7-11-21-16-15(17(24)22(18(21)25)12-8-6-2)20(3)13(19-16)9-10-14(23)26-4/h9-10H,5-8,11-12H2,1-4H3/b10-9+
InChIKeyUTKYGZDVPDWGQD-MDZDMXLPSA-N
XLogP1.68
TPSA88.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E)-3-(1,3-dibutyl-7-methyl-2,6-dioxopurin-8-yl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(1,3-dibutyl-7-methyl-2,6-dioxopurin-8-yl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(1,3-dibutyl-7-methyl-2,6-dioxopurin-8-yl)prop-2-enoate (CID 10338688) is methyl (E)-3-(1,3-dibutyl-7-methyl-2,6-dioxopurin-8-yl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(1,3-dibutyl-7-methyl-2,6-dioxopurin-8-yl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(1,3-dibutyl-7-methyl-2,6-dioxopurin-8-yl)prop-2-enoate is CCCCn1c(=O)c2c(nc(/C=C/C(=O)OC)n2C)n(CCCC)c1=O.
What is the InChIKey of methyl (E)-3-(1,3-dibutyl-7-methyl-2,6-dioxopurin-8-yl)prop-2-enoate?
The InChIKey is UTKYGZDVPDWGQD-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H26N4O4/c1-5-7-11-21-16-15(17(24)22(18(21)25)12-8-6-2)20(3)13(19-16)9-10-14(23)26-4/h9-10H,5-8,11-12H2,1-4H3/b10-9+.
What are the key properties of methyl (E)-3-(1,3-dibutyl-7-methyl-2,6-dioxopurin-8-yl)prop-2-enoate?
methyl (E)-3-(1,3-dibutyl-7-methyl-2,6-dioxopurin-8-yl)prop-2-enoate has a molecular weight of 362.43 g/mol, XLogP of 1.68, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(1,3-dibutyl-7-methyl-2,6-dioxopurin-8-yl)prop-2-enoate is sourced from PubChem (CID 10338688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).