2-(2,4-dimethoxyphenyl)-9-(3-methylphenyl)-8-oxo-7H-purine-6-carboxamide

C21H19N5O4 — CID 5310351

IUPAC2-(2,4-dimethoxyphenyl)-9-(3-methylphenyl)-8-oxo-7H-purine-6-carboxamide
SMILESCOc1ccc(-c2nc(C(N)=O)c3[nH]c(=O)n(-c4cccc(C)c4)c3n2)c(OC)c1
InChIInChI=1S/C21H19N5O4/c1-11-5-4-6-12(9-11)26-20-17(24-21(26)28)16(18(22)27)23-19(25-20)14-8-7-13(29-2)10-15(14)30-3/h4-10H,1-3H3,(H2,22,27)(H,24,28)
InChIKeyDTJCLBXZBRYVHR-UHFFFAOYSA-N
MW405.41 g/mol
LogP2.20
Rot. Bonds5

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

2-(2,4-dimethoxyphenyl)-9-(3-methylphenyl)-8-oxo-7H-purine-6-carboxamide (PubChem CID 5310351) has the molecular formula C21H19N5O4 and a molecular weight of 405.41 g/mol. Its IUPAC name is 2-(2,4-dimethoxyphenyl)-9-(3-methylphenyl)-8-oxo-7H-purine-6-carboxamide.

Molecular Properties

Compound Name2-(2,4-dimethoxyphenyl)-9-(3-methylphenyl)-8-oxo-7H-purine-6-carboxamide
PubChem CID5310351
Molecular FormulaC21H19N5O4
Molecular Weight405.41 g/mol
Exact Mass405.14
IUPAC Name2-(2,4-dimethoxyphenyl)-9-(3-methylphenyl)-8-oxo-7H-purine-6-carboxamide
SMILESCOc1ccc(-c2nc(C(N)=O)c3[nH]c(=O)n(-c4cccc(C)c4)c3n2)c(OC)c1
InChIInChI=1S/C21H19N5O4/c1-11-5-4-6-12(9-11)26-20-17(24-21(26)28)16(18(22)27)23-19(25-20)14-8-7-13(29-2)10-15(14)30-3/h4-10H,1-3H3,(H2,22,27)(H,24,28)
InChIKeyDTJCLBXZBRYVHR-UHFFFAOYSA-N
XLogP2.20
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethoxyphenyl)-9-(3-methylphenyl)-8-oxo-7H-purine-6-carboxamide?
The IUPAC name of 2-(2,4-dimethoxyphenyl)-9-(3-methylphenyl)-8-oxo-7H-purine-6-carboxamide (CID 5310351) is 2-(2,4-dimethoxyphenyl)-9-(3-methylphenyl)-8-oxo-7H-purine-6-carboxamide.
What is the SMILES notation for 2-(2,4-dimethoxyphenyl)-9-(3-methylphenyl)-8-oxo-7H-purine-6-carboxamide?
The canonical SMILES for 2-(2,4-dimethoxyphenyl)-9-(3-methylphenyl)-8-oxo-7H-purine-6-carboxamide is COc1ccc(-c2nc(C(N)=O)c3[nH]c(=O)n(-c4cccc(C)c4)c3n2)c(OC)c1.
What is the InChIKey of 2-(2,4-dimethoxyphenyl)-9-(3-methylphenyl)-8-oxo-7H-purine-6-carboxamide?
The InChIKey is DTJCLBXZBRYVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O4/c1-11-5-4-6-12(9-11)26-20-17(24-21(26)28)16(18(22)27)23-19(25-20)14-8-7-13(29-2)10-15(14)30-3/h4-10H,1-3H3,(H2,22,27)(H,24,28).
What are the key properties of 2-(2,4-dimethoxyphenyl)-9-(3-methylphenyl)-8-oxo-7H-purine-6-carboxamide?
2-(2,4-dimethoxyphenyl)-9-(3-methylphenyl)-8-oxo-7H-purine-6-carboxamide has a molecular weight of 405.41 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethoxyphenyl)-9-(3-methylphenyl)-8-oxo-7H-purine-6-carboxamide is sourced from PubChem (CID 5310351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).