8-(4-ethoxyanilino)-1,3-dimethyl-7H-purine-2,6-dione

C15H17N5O3 — CID 944831

IUPAC8-(4-ethoxyanilino)-1,3-dimethyl-7H-purine-2,6-dione
SMILESCCOc1ccc(Nc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C15H17N5O3/c1-4-23-10-7-5-9(6-8-10)16-14-17-11-12(18-14)19(2)15(22)20(3)13(11)21/h5-8H,4H2,1-3H3,(H2,16,17,18)
InChIKeyUHCRLMAOXIVYGP-UHFFFAOYSA-N
MW315.33 g/mol
LogP1.10
Rot. Bonds4

About 8-(4-ethoxyanilino)-1,3-dimethyl-7H-purine-2,6-dione

8-(4-ethoxyanilino)-1,3-dimethyl-7H-purine-2,6-dione (PubChem CID 944831) has the molecular formula C15H17N5O3 and a molecular weight of 315.33 g/mol. Its IUPAC name is 8-(4-ethoxyanilino)-1,3-dimethyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-(4-ethoxyanilino)-1,3-dimethyl-7H-purine-2,6-dione
PubChem CID944831
Molecular FormulaC15H17N5O3
Molecular Weight315.33 g/mol
Exact Mass315.13
IUPAC Name8-(4-ethoxyanilino)-1,3-dimethyl-7H-purine-2,6-dione
SMILESCCOc1ccc(Nc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C15H17N5O3/c1-4-23-10-7-5-9(6-8-10)16-14-17-11-12(18-14)19(2)15(22)20(3)13(11)21/h5-8H,4H2,1-3H3,(H2,16,17,18)
InChIKeyUHCRLMAOXIVYGP-UHFFFAOYSA-N
XLogP1.10
TPSA93.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-(4-ethoxyanilino)-1,3-dimethyl-7H-purine-2,6-dione?
The IUPAC name of 8-(4-ethoxyanilino)-1,3-dimethyl-7H-purine-2,6-dione (CID 944831) is 8-(4-ethoxyanilino)-1,3-dimethyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-(4-ethoxyanilino)-1,3-dimethyl-7H-purine-2,6-dione?
The canonical SMILES for 8-(4-ethoxyanilino)-1,3-dimethyl-7H-purine-2,6-dione is CCOc1ccc(Nc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1.
What is the InChIKey of 8-(4-ethoxyanilino)-1,3-dimethyl-7H-purine-2,6-dione?
The InChIKey is UHCRLMAOXIVYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O3/c1-4-23-10-7-5-9(6-8-10)16-14-17-11-12(18-14)19(2)15(22)20(3)13(11)21/h5-8H,4H2,1-3H3,(H2,16,17,18).
What are the key properties of 8-(4-ethoxyanilino)-1,3-dimethyl-7H-purine-2,6-dione?
8-(4-ethoxyanilino)-1,3-dimethyl-7H-purine-2,6-dione has a molecular weight of 315.33 g/mol, XLogP of 1.10, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-ethoxyanilino)-1,3-dimethyl-7H-purine-2,6-dione is sourced from PubChem (CID 944831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).