9-(4-chlorophenyl)-2-(3-hydroxyphenyl)-8-oxo-7H-purine-6-carboxamide

C18H12ClN5O3 — CID 23603329

IUPAC9-(4-chlorophenyl)-2-(3-hydroxyphenyl)-8-oxo-7H-purine-6-carboxamide
SMILESNC(=O)c1nc(-c2cccc(O)c2)nc2c1[nH]c(=O)n2-c1ccc(Cl)cc1
InChIInChI=1S/C18H12ClN5O3/c19-10-4-6-11(7-5-10)24-17-14(22-18(24)27)13(15(20)26)21-16(23-17)9-2-1-3-12(25)8-9/h1-8,25H,(H2,20,26)(H,22,27)
InChIKeyFEJWUZJOYROWGQ-UHFFFAOYSA-N
MW381.78 g/mol
LogP2.23
Rot. Bonds3

About 9-(4-chlorophenyl)-2-(3-hydroxyphenyl)-8-oxo-7H-purine-6-carboxamide

9-(4-chlorophenyl)-2-(3-hydroxyphenyl)-8-oxo-7H-purine-6-carboxamide (PubChem CID 23603329) has the molecular formula C18H12ClN5O3 and a molecular weight of 381.78 g/mol. Its IUPAC name is 9-(4-chlorophenyl)-2-(3-hydroxyphenyl)-8-oxo-7H-purine-6-carboxamide.

Molecular Properties

Compound Name9-(4-chlorophenyl)-2-(3-hydroxyphenyl)-8-oxo-7H-purine-6-carboxamide
PubChem CID23603329
Molecular FormulaC18H12ClN5O3
Molecular Weight381.78 g/mol
Exact Mass381.06
IUPAC Name9-(4-chlorophenyl)-2-(3-hydroxyphenyl)-8-oxo-7H-purine-6-carboxamide
SMILESNC(=O)c1nc(-c2cccc(O)c2)nc2c1[nH]c(=O)n2-c1ccc(Cl)cc1
InChIInChI=1S/C18H12ClN5O3/c19-10-4-6-11(7-5-10)24-17-14(22-18(24)27)13(15(20)26)21-16(23-17)9-2-1-3-12(25)8-9/h1-8,25H,(H2,20,26)(H,22,27)
InChIKeyFEJWUZJOYROWGQ-UHFFFAOYSA-N
XLogP2.23
TPSA126.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.78
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-(4-chlorophenyl)-2-(3-hydroxyphenyl)-8-oxo-7H-purine-6-carboxamide?
The IUPAC name of 9-(4-chlorophenyl)-2-(3-hydroxyphenyl)-8-oxo-7H-purine-6-carboxamide (CID 23603329) is 9-(4-chlorophenyl)-2-(3-hydroxyphenyl)-8-oxo-7H-purine-6-carboxamide.
What is the SMILES notation for 9-(4-chlorophenyl)-2-(3-hydroxyphenyl)-8-oxo-7H-purine-6-carboxamide?
The canonical SMILES for 9-(4-chlorophenyl)-2-(3-hydroxyphenyl)-8-oxo-7H-purine-6-carboxamide is NC(=O)c1nc(-c2cccc(O)c2)nc2c1[nH]c(=O)n2-c1ccc(Cl)cc1.
What is the InChIKey of 9-(4-chlorophenyl)-2-(3-hydroxyphenyl)-8-oxo-7H-purine-6-carboxamide?
The InChIKey is FEJWUZJOYROWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN5O3/c19-10-4-6-11(7-5-10)24-17-14(22-18(24)27)13(15(20)26)21-16(23-17)9-2-1-3-12(25)8-9/h1-8,25H,(H2,20,26)(H,22,27).
What are the key properties of 9-(4-chlorophenyl)-2-(3-hydroxyphenyl)-8-oxo-7H-purine-6-carboxamide?
9-(4-chlorophenyl)-2-(3-hydroxyphenyl)-8-oxo-7H-purine-6-carboxamide has a molecular weight of 381.78 g/mol, XLogP of 2.23, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-chlorophenyl)-2-(3-hydroxyphenyl)-8-oxo-7H-purine-6-carboxamide is sourced from PubChem (CID 23603329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).