2-(3-bromo-4-hydroxy-5-methoxyphenyl)-9-(4-chlorophenyl)-8-oxo-7H-purine-6-carboxamide

C19H13BrClN5O4 — CID 136507476

IUPAC2-(3-bromo-4-hydroxy-5-methoxyphenyl)-9-(4-chlorophenyl)-8-oxo-7H-purine-6-carboxamide
SMILESCOc1cc(-c2nc(C(N)=O)c3[nH]c(=O)n(-c4ccc(Cl)cc4)c3n2)cc(Br)c1O
InChIInChI=1S/C19H13BrClN5O4/c1-30-12-7-8(6-11(20)15(12)27)17-23-13(16(22)28)14-18(25-17)26(19(29)24-14)10-4-2-9(21)3-5-10/h2-7,27H,1H3,(H2,22,28)(H,24,29)
InChIKeyUBHGJLWFUOPMEY-UHFFFAOYSA-N
MW490.70 g/mol
LogP3.00
Rot. Bonds4

About 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-9-(4-chlorophenyl)-8-oxo-7H-purine-6-carboxamide

2-(3-bromo-4-hydroxy-5-methoxyphenyl)-9-(4-chlorophenyl)-8-oxo-7H-purine-6-carboxamide (PubChem CID 136507476) has the molecular formula C19H13BrClN5O4 and a molecular weight of 490.70 g/mol. Its IUPAC name is 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-9-(4-chlorophenyl)-8-oxo-7H-purine-6-carboxamide.

Molecular Properties

Compound Name2-(3-bromo-4-hydroxy-5-methoxyphenyl)-9-(4-chlorophenyl)-8-oxo-7H-purine-6-carboxamide
PubChem CID136507476
Molecular FormulaC19H13BrClN5O4
Molecular Weight490.70 g/mol
Exact Mass488.98
IUPAC Name2-(3-bromo-4-hydroxy-5-methoxyphenyl)-9-(4-chlorophenyl)-8-oxo-7H-purine-6-carboxamide
SMILESCOc1cc(-c2nc(C(N)=O)c3[nH]c(=O)n(-c4ccc(Cl)cc4)c3n2)cc(Br)c1O
InChIInChI=1S/C19H13BrClN5O4/c1-30-12-7-8(6-11(20)15(12)27)17-23-13(16(22)28)14-18(25-17)26(19(29)24-14)10-4-2-9(21)3-5-10/h2-7,27H,1H3,(H2,22,28)(H,24,29)
InChIKeyUBHGJLWFUOPMEY-UHFFFAOYSA-N
XLogP3.00
TPSA136.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.70
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-9-(4-chlorophenyl)-8-oxo-7H-purine-6-carboxamide?
The IUPAC name of 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-9-(4-chlorophenyl)-8-oxo-7H-purine-6-carboxamide (CID 136507476) is 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-9-(4-chlorophenyl)-8-oxo-7H-purine-6-carboxamide.
What is the SMILES notation for 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-9-(4-chlorophenyl)-8-oxo-7H-purine-6-carboxamide?
The canonical SMILES for 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-9-(4-chlorophenyl)-8-oxo-7H-purine-6-carboxamide is COc1cc(-c2nc(C(N)=O)c3[nH]c(=O)n(-c4ccc(Cl)cc4)c3n2)cc(Br)c1O.
What is the InChIKey of 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-9-(4-chlorophenyl)-8-oxo-7H-purine-6-carboxamide?
The InChIKey is UBHGJLWFUOPMEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrClN5O4/c1-30-12-7-8(6-11(20)15(12)27)17-23-13(16(22)28)14-18(25-17)26(19(29)24-14)10-4-2-9(21)3-5-10/h2-7,27H,1H3,(H2,22,28)(H,24,29).
What are the key properties of 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-9-(4-chlorophenyl)-8-oxo-7H-purine-6-carboxamide?
2-(3-bromo-4-hydroxy-5-methoxyphenyl)-9-(4-chlorophenyl)-8-oxo-7H-purine-6-carboxamide has a molecular weight of 490.70 g/mol, XLogP of 3.00, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-hydroxy-5-methoxyphenyl)-9-(4-chlorophenyl)-8-oxo-7H-purine-6-carboxamide is sourced from PubChem (CID 136507476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).