2-butyl-9-(4-ethoxyphenyl)-8-oxo-7H-purine-6-carboxamide

C18H21N5O3 — CID 7599545

IUPAC2-butyl-9-(4-ethoxyphenyl)-8-oxo-7H-purine-6-carboxamide
SMILESCCCCc1nc(C(N)=O)c2[nH]c(=O)n(-c3ccc(OCC)cc3)c2n1
InChIInChI=1S/C18H21N5O3/c1-3-5-6-13-20-14(16(19)24)15-17(21-13)23(18(25)22-15)11-7-9-12(10-8-11)26-4-2/h7-10H,3-6H2,1-2H3,(H2,19,24)(H,22,25)
InChIKeyRJTFOWIVYXESQR-UHFFFAOYSA-N
MW355.40 g/mol
LogP1.95
Rot. Bonds7

About 2-butyl-9-(4-ethoxyphenyl)-8-oxo-7H-purine-6-carboxamide

2-butyl-9-(4-ethoxyphenyl)-8-oxo-7H-purine-6-carboxamide (PubChem CID 7599545) has the molecular formula C18H21N5O3 and a molecular weight of 355.40 g/mol. Its IUPAC name is 2-butyl-9-(4-ethoxyphenyl)-8-oxo-7H-purine-6-carboxamide.

Molecular Properties

Compound Name2-butyl-9-(4-ethoxyphenyl)-8-oxo-7H-purine-6-carboxamide
PubChem CID7599545
Molecular FormulaC18H21N5O3
Molecular Weight355.40 g/mol
Exact Mass355.16
IUPAC Name2-butyl-9-(4-ethoxyphenyl)-8-oxo-7H-purine-6-carboxamide
SMILESCCCCc1nc(C(N)=O)c2[nH]c(=O)n(-c3ccc(OCC)cc3)c2n1
InChIInChI=1S/C18H21N5O3/c1-3-5-6-13-20-14(16(19)24)15-17(21-13)23(18(25)22-15)11-7-9-12(10-8-11)26-4-2/h7-10H,3-6H2,1-2H3,(H2,19,24)(H,22,25)
InChIKeyRJTFOWIVYXESQR-UHFFFAOYSA-N
XLogP1.95
TPSA115.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-butyl-9-(4-ethoxyphenyl)-8-oxo-7H-purine-6-carboxamide 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 2-butyl-9-(4-ethoxyphenyl)-8-oxo-7H-purine-6-carboxamide?
The IUPAC name of 2-butyl-9-(4-ethoxyphenyl)-8-oxo-7H-purine-6-carboxamide (CID 7599545) is 2-butyl-9-(4-ethoxyphenyl)-8-oxo-7H-purine-6-carboxamide.
What is the SMILES notation for 2-butyl-9-(4-ethoxyphenyl)-8-oxo-7H-purine-6-carboxamide?
The canonical SMILES for 2-butyl-9-(4-ethoxyphenyl)-8-oxo-7H-purine-6-carboxamide is CCCCc1nc(C(N)=O)c2[nH]c(=O)n(-c3ccc(OCC)cc3)c2n1.
What is the InChIKey of 2-butyl-9-(4-ethoxyphenyl)-8-oxo-7H-purine-6-carboxamide?
The InChIKey is RJTFOWIVYXESQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3/c1-3-5-6-13-20-14(16(19)24)15-17(21-13)23(18(25)22-15)11-7-9-12(10-8-11)26-4-2/h7-10H,3-6H2,1-2H3,(H2,19,24)(H,22,25).
What are the key properties of 2-butyl-9-(4-ethoxyphenyl)-8-oxo-7H-purine-6-carboxamide?
2-butyl-9-(4-ethoxyphenyl)-8-oxo-7H-purine-6-carboxamide has a molecular weight of 355.40 g/mol, XLogP of 1.95, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-9-(4-ethoxyphenyl)-8-oxo-7H-purine-6-carboxamide is sourced from PubChem (CID 7599545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).