9-(3-chlorophenyl)-2-(2,5-dimethoxyphenyl)-8-oxo-7H-purine-6-carboxamide

C20H16ClN5O4 — CID 23603324

IUPAC9-(3-chlorophenyl)-2-(2,5-dimethoxyphenyl)-8-oxo-7H-purine-6-carboxamide
SMILESCOc1ccc(OC)c(-c2nc(C(N)=O)c3[nH]c(=O)n(-c4cccc(Cl)c4)c3n2)c1
InChIInChI=1S/C20H16ClN5O4/c1-29-12-6-7-14(30-2)13(9-12)18-23-15(17(22)27)16-19(25-18)26(20(28)24-16)11-5-3-4-10(21)8-11/h3-9H,1-2H3,(H2,22,27)(H,24,28)
InChIKeyNJFOTURONUCDHR-UHFFFAOYSA-N
MW425.83 g/mol
LogP2.55
Rot. Bonds5

About 9-(3-chlorophenyl)-2-(2,5-dimethoxyphenyl)-8-oxo-7H-purine-6-carboxamide

9-(3-chlorophenyl)-2-(2,5-dimethoxyphenyl)-8-oxo-7H-purine-6-carboxamide (PubChem CID 23603324) has the molecular formula C20H16ClN5O4 and a molecular weight of 425.83 g/mol. Its IUPAC name is 9-(3-chlorophenyl)-2-(2,5-dimethoxyphenyl)-8-oxo-7H-purine-6-carboxamide.

Molecular Properties

Compound Name9-(3-chlorophenyl)-2-(2,5-dimethoxyphenyl)-8-oxo-7H-purine-6-carboxamide
PubChem CID23603324
Molecular FormulaC20H16ClN5O4
Molecular Weight425.83 g/mol
Exact Mass425.09
IUPAC Name9-(3-chlorophenyl)-2-(2,5-dimethoxyphenyl)-8-oxo-7H-purine-6-carboxamide
SMILESCOc1ccc(OC)c(-c2nc(C(N)=O)c3[nH]c(=O)n(-c4cccc(Cl)c4)c3n2)c1
InChIInChI=1S/C20H16ClN5O4/c1-29-12-6-7-14(30-2)13(9-12)18-23-15(17(22)27)16-19(25-18)26(20(28)24-16)11-5-3-4-10(21)8-11/h3-9H,1-2H3,(H2,22,27)(H,24,28)
InChIKeyNJFOTURONUCDHR-UHFFFAOYSA-N
XLogP2.55
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.83
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-(3-chlorophenyl)-2-(2,5-dimethoxyphenyl)-8-oxo-7H-purine-6-carboxamide?
The IUPAC name of 9-(3-chlorophenyl)-2-(2,5-dimethoxyphenyl)-8-oxo-7H-purine-6-carboxamide (CID 23603324) is 9-(3-chlorophenyl)-2-(2,5-dimethoxyphenyl)-8-oxo-7H-purine-6-carboxamide.
What is the SMILES notation for 9-(3-chlorophenyl)-2-(2,5-dimethoxyphenyl)-8-oxo-7H-purine-6-carboxamide?
The canonical SMILES for 9-(3-chlorophenyl)-2-(2,5-dimethoxyphenyl)-8-oxo-7H-purine-6-carboxamide is COc1ccc(OC)c(-c2nc(C(N)=O)c3[nH]c(=O)n(-c4cccc(Cl)c4)c3n2)c1.
What is the InChIKey of 9-(3-chlorophenyl)-2-(2,5-dimethoxyphenyl)-8-oxo-7H-purine-6-carboxamide?
The InChIKey is NJFOTURONUCDHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN5O4/c1-29-12-6-7-14(30-2)13(9-12)18-23-15(17(22)27)16-19(25-18)26(20(28)24-16)11-5-3-4-10(21)8-11/h3-9H,1-2H3,(H2,22,27)(H,24,28).
What are the key properties of 9-(3-chlorophenyl)-2-(2,5-dimethoxyphenyl)-8-oxo-7H-purine-6-carboxamide?
9-(3-chlorophenyl)-2-(2,5-dimethoxyphenyl)-8-oxo-7H-purine-6-carboxamide has a molecular weight of 425.83 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-chlorophenyl)-2-(2,5-dimethoxyphenyl)-8-oxo-7H-purine-6-carboxamide is sourced from PubChem (CID 23603324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).