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

C19H14ClN5O4 — CID 23603348

IUPAC9-(4-chlorophenyl)-2-(3-hydroxy-4-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide
SMILESCOc1ccc(-c2nc(C(N)=O)c3[nH]c(=O)n(-c4ccc(Cl)cc4)c3n2)cc1O
InChIInChI=1S/C19H14ClN5O4/c1-29-13-7-2-9(8-12(13)26)17-22-14(16(21)27)15-18(24-17)25(19(28)23-15)11-5-3-10(20)4-6-11/h2-8,26H,1H3,(H2,21,27)(H,23,28)
InChIKeyHWQLXIGRKHIOLU-UHFFFAOYSA-N
MW411.81 g/mol
LogP2.24
Rot. Bonds4

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

9-(4-chlorophenyl)-2-(3-hydroxy-4-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide (PubChem CID 23603348) has the molecular formula C19H14ClN5O4 and a molecular weight of 411.81 g/mol. Its IUPAC name is 9-(4-chlorophenyl)-2-(3-hydroxy-4-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide.

Molecular Properties

Compound Name9-(4-chlorophenyl)-2-(3-hydroxy-4-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide
PubChem CID23603348
Molecular FormulaC19H14ClN5O4
Molecular Weight411.81 g/mol
Exact Mass411.07
IUPAC Name9-(4-chlorophenyl)-2-(3-hydroxy-4-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide
SMILESCOc1ccc(-c2nc(C(N)=O)c3[nH]c(=O)n(-c4ccc(Cl)cc4)c3n2)cc1O
InChIInChI=1S/C19H14ClN5O4/c1-29-13-7-2-9(8-12(13)26)17-22-14(16(21)27)15-18(24-17)25(19(28)23-15)11-5-3-10(20)4-6-11/h2-8,26H,1H3,(H2,21,27)(H,23,28)
InChIKeyHWQLXIGRKHIOLU-UHFFFAOYSA-N
XLogP2.24
TPSA136.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.81
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3-bromo-4-hydroxy-5-methoxyphenyl)-9-(4-chlorophenyl)-8-oxo-7H-purine-6-carboxamide
CID 136507476
2-(3,4-dimethoxyphenyl)-8-oxo-9-phenyl-7H-purine-6-carboxamide
CID 23603281
9-(4-chlorophenyl)-2-(3-hydroxyphenyl)-8-oxo-7H-purine-6-carboxamide
CID 23603329
9-(3,4-dimethoxyphenyl)-8-oxo-2-phenyl-7H-purine-6-carboxamide
CID 16810176
9-(3,4-dimethylphenyl)-2-(4-hydroxy-3-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide
CID 135680401
2-(3,4-dimethoxyphenyl)-9-(3-methylphenyl)-8-oxo-7H-purine-6-carboxamide
CID 23603359
2-(3,4-difluorophenyl)-9-(4-methylphenyl)-8-oxo-7H-purine-6-carboxamide
CID 16806755
9-(3,4-dimethoxyphenyl)-2-(3-fluorophenyl)-8-oxo-7H-purine-6-carboxamide
CID 7267847
9-(4-tert-butylphenyl)-8-oxo-2-(3,4,5-trimethoxyphenyl)-7H-purine-6-carboxamide
CID 41006049
2-(4-chloro-2,6-difluorophenyl)-9-(4-methylphenyl)-8-oxo-7H-purine-6-carboxamide
CID 24821786
9-(3,4-dimethoxyphenyl)-8-oxo-2-[3-(trifluoromethyl)phenyl]-7H-purine-6-carboxamide
CID 41006064
2-(3-hydroxyphenyl)-9-(4-methylphenyl)-8-oxo-7H-purine-6-carboxamide
CID 23603381

Frequently Asked Questions

What is the IUPAC name of 9-(4-chlorophenyl)-2-(3-hydroxy-4-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide?
The IUPAC name of 9-(4-chlorophenyl)-2-(3-hydroxy-4-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide (CID 23603348) is 9-(4-chlorophenyl)-2-(3-hydroxy-4-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide.
What is the SMILES notation for 9-(4-chlorophenyl)-2-(3-hydroxy-4-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide?
The canonical SMILES for 9-(4-chlorophenyl)-2-(3-hydroxy-4-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide is COc1ccc(-c2nc(C(N)=O)c3[nH]c(=O)n(-c4ccc(Cl)cc4)c3n2)cc1O.
What is the InChIKey of 9-(4-chlorophenyl)-2-(3-hydroxy-4-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide?
The InChIKey is HWQLXIGRKHIOLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN5O4/c1-29-13-7-2-9(8-12(13)26)17-22-14(16(21)27)15-18(24-17)25(19(28)23-15)11-5-3-10(20)4-6-11/h2-8,26H,1H3,(H2,21,27)(H,23,28).
What are the key properties of 9-(4-chlorophenyl)-2-(3-hydroxy-4-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide?
9-(4-chlorophenyl)-2-(3-hydroxy-4-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide has a molecular weight of 411.81 g/mol, XLogP of 2.24, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-chlorophenyl)-2-(3-hydroxy-4-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide is sourced from PubChem (CID 23603348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).