2-(3-bromophenyl)-9-(3,4-dimethylphenyl)-8-oxo-7H-purine-6-carboxamide

C20H16BrN5O2 — CID 16810154

IUPAC2-(3-bromophenyl)-9-(3,4-dimethylphenyl)-8-oxo-7H-purine-6-carboxamide
SMILESCc1ccc(-n2c(=O)[nH]c3c(C(N)=O)nc(-c4cccc(Br)c4)nc32)cc1C
InChIInChI=1S/C20H16BrN5O2/c1-10-6-7-14(8-11(10)2)26-19-16(24-20(26)28)15(17(22)27)23-18(25-19)12-4-3-5-13(21)9-12/h3-9H,1-2H3,(H2,22,27)(H,24,28)
InChIKeySXYOSPMSOVSMPD-UHFFFAOYSA-N
MW438.29 g/mol
LogP3.25
Rot. Bonds3

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

2-(3-bromophenyl)-9-(3,4-dimethylphenyl)-8-oxo-7H-purine-6-carboxamide (PubChem CID 16810154) has the molecular formula C20H16BrN5O2 and a molecular weight of 438.29 g/mol. Its IUPAC name is 2-(3-bromophenyl)-9-(3,4-dimethylphenyl)-8-oxo-7H-purine-6-carboxamide.

Molecular Properties

Compound Name2-(3-bromophenyl)-9-(3,4-dimethylphenyl)-8-oxo-7H-purine-6-carboxamide
PubChem CID16810154
Molecular FormulaC20H16BrN5O2
Molecular Weight438.29 g/mol
Exact Mass437.05
IUPAC Name2-(3-bromophenyl)-9-(3,4-dimethylphenyl)-8-oxo-7H-purine-6-carboxamide
SMILESCc1ccc(-n2c(=O)[nH]c3c(C(N)=O)nc(-c4cccc(Br)c4)nc32)cc1C
InChIInChI=1S/C20H16BrN5O2/c1-10-6-7-14(8-11(10)2)26-19-16(24-20(26)28)15(17(22)27)23-18(25-19)12-4-3-5-13(21)9-12/h3-9H,1-2H3,(H2,22,27)(H,24,28)
InChIKeySXYOSPMSOVSMPD-UHFFFAOYSA-N
XLogP3.25
TPSA106.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.29
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-9-(3,4-dimethylphenyl)-8-oxo-7H-purine-6-carboxamide?
The IUPAC name of 2-(3-bromophenyl)-9-(3,4-dimethylphenyl)-8-oxo-7H-purine-6-carboxamide (CID 16810154) is 2-(3-bromophenyl)-9-(3,4-dimethylphenyl)-8-oxo-7H-purine-6-carboxamide.
What is the SMILES notation for 2-(3-bromophenyl)-9-(3,4-dimethylphenyl)-8-oxo-7H-purine-6-carboxamide?
The canonical SMILES for 2-(3-bromophenyl)-9-(3,4-dimethylphenyl)-8-oxo-7H-purine-6-carboxamide is Cc1ccc(-n2c(=O)[nH]c3c(C(N)=O)nc(-c4cccc(Br)c4)nc32)cc1C.
What is the InChIKey of 2-(3-bromophenyl)-9-(3,4-dimethylphenyl)-8-oxo-7H-purine-6-carboxamide?
The InChIKey is SXYOSPMSOVSMPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN5O2/c1-10-6-7-14(8-11(10)2)26-19-16(24-20(26)28)15(17(22)27)23-18(25-19)12-4-3-5-13(21)9-12/h3-9H,1-2H3,(H2,22,27)(H,24,28).
What are the key properties of 2-(3-bromophenyl)-9-(3,4-dimethylphenyl)-8-oxo-7H-purine-6-carboxamide?
2-(3-bromophenyl)-9-(3,4-dimethylphenyl)-8-oxo-7H-purine-6-carboxamide has a molecular weight of 438.29 g/mol, XLogP of 3.25, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-9-(3,4-dimethylphenyl)-8-oxo-7H-purine-6-carboxamide is sourced from PubChem (CID 16810154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).