9-(3,4-dichlorophenyl)-2-(2-ethoxyphenyl)-8-oxo-7H-purine-6-carboxamide

C20H15Cl2N5O3 — CID 16815187

IUPAC9-(3,4-dichlorophenyl)-2-(2-ethoxyphenyl)-8-oxo-7H-purine-6-carboxamide
SMILESCCOc1ccccc1-c1nc(C(N)=O)c2[nH]c(=O)n(-c3ccc(Cl)c(Cl)c3)c2n1
InChIInChI=1S/C20H15Cl2N5O3/c1-2-30-14-6-4-3-5-11(14)18-24-15(17(23)28)16-19(26-18)27(20(29)25-16)10-7-8-12(21)13(22)9-10/h3-9H,2H2,1H3,(H2,23,28)(H,25,29)
InChIKeyUTORUOPNPJHJEM-UHFFFAOYSA-N
MW444.28 g/mol
LogP3.58
Rot. Bonds5

About 9-(3,4-dichlorophenyl)-2-(2-ethoxyphenyl)-8-oxo-7H-purine-6-carboxamide

9-(3,4-dichlorophenyl)-2-(2-ethoxyphenyl)-8-oxo-7H-purine-6-carboxamide (PubChem CID 16815187) has the molecular formula C20H15Cl2N5O3 and a molecular weight of 444.28 g/mol. Its IUPAC name is 9-(3,4-dichlorophenyl)-2-(2-ethoxyphenyl)-8-oxo-7H-purine-6-carboxamide.

Molecular Properties

Compound Name9-(3,4-dichlorophenyl)-2-(2-ethoxyphenyl)-8-oxo-7H-purine-6-carboxamide
PubChem CID16815187
Molecular FormulaC20H15Cl2N5O3
Molecular Weight444.28 g/mol
Exact Mass443.06
IUPAC Name9-(3,4-dichlorophenyl)-2-(2-ethoxyphenyl)-8-oxo-7H-purine-6-carboxamide
SMILESCCOc1ccccc1-c1nc(C(N)=O)c2[nH]c(=O)n(-c3ccc(Cl)c(Cl)c3)c2n1
InChIInChI=1S/C20H15Cl2N5O3/c1-2-30-14-6-4-3-5-11(14)18-24-15(17(23)28)16-19(26-18)27(20(29)25-16)10-7-8-12(21)13(22)9-10/h3-9H,2H2,1H3,(H2,23,28)(H,25,29)
InChIKeyUTORUOPNPJHJEM-UHFFFAOYSA-N
XLogP3.58
TPSA115.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.28
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-(3,4-dichlorophenyl)-2-(2-ethoxyphenyl)-8-oxo-7H-purine-6-carboxamide?
The IUPAC name of 9-(3,4-dichlorophenyl)-2-(2-ethoxyphenyl)-8-oxo-7H-purine-6-carboxamide (CID 16815187) is 9-(3,4-dichlorophenyl)-2-(2-ethoxyphenyl)-8-oxo-7H-purine-6-carboxamide.
What is the SMILES notation for 9-(3,4-dichlorophenyl)-2-(2-ethoxyphenyl)-8-oxo-7H-purine-6-carboxamide?
The canonical SMILES for 9-(3,4-dichlorophenyl)-2-(2-ethoxyphenyl)-8-oxo-7H-purine-6-carboxamide is CCOc1ccccc1-c1nc(C(N)=O)c2[nH]c(=O)n(-c3ccc(Cl)c(Cl)c3)c2n1.
What is the InChIKey of 9-(3,4-dichlorophenyl)-2-(2-ethoxyphenyl)-8-oxo-7H-purine-6-carboxamide?
The InChIKey is UTORUOPNPJHJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2N5O3/c1-2-30-14-6-4-3-5-11(14)18-24-15(17(23)28)16-19(26-18)27(20(29)25-16)10-7-8-12(21)13(22)9-10/h3-9H,2H2,1H3,(H2,23,28)(H,25,29).
What are the key properties of 9-(3,4-dichlorophenyl)-2-(2-ethoxyphenyl)-8-oxo-7H-purine-6-carboxamide?
9-(3,4-dichlorophenyl)-2-(2-ethoxyphenyl)-8-oxo-7H-purine-6-carboxamide has a molecular weight of 444.28 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3,4-dichlorophenyl)-2-(2-ethoxyphenyl)-8-oxo-7H-purine-6-carboxamide is sourced from PubChem (CID 16815187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).