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

C21H19N5O4 — CID 135680401

IUPAC9-(3,4-dimethylphenyl)-2-(4-hydroxy-3-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide
SMILESCOc1cc(-c2nc(C(N)=O)c3[nH]c(=O)n(-c4ccc(C)c(C)c4)c3n2)ccc1O
InChIInChI=1S/C21H19N5O4/c1-10-4-6-13(8-11(10)2)26-20-17(24-21(26)29)16(18(22)28)23-19(25-20)12-5-7-14(27)15(9-12)30-3/h4-9,27H,1-3H3,(H2,22,28)(H,24,29)
InChIKeySKIBJHBALQVMOI-UHFFFAOYSA-N
MW405.41 g/mol
LogP2.21
Rot. Bonds4

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

9-(3,4-dimethylphenyl)-2-(4-hydroxy-3-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide (PubChem CID 135680401) has the molecular formula C21H19N5O4 and a molecular weight of 405.41 g/mol. Its IUPAC name is 9-(3,4-dimethylphenyl)-2-(4-hydroxy-3-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide.

Molecular Properties

Compound Name9-(3,4-dimethylphenyl)-2-(4-hydroxy-3-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide
PubChem CID135680401
Molecular FormulaC21H19N5O4
Molecular Weight405.41 g/mol
Exact Mass405.14
IUPAC Name9-(3,4-dimethylphenyl)-2-(4-hydroxy-3-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide
SMILESCOc1cc(-c2nc(C(N)=O)c3[nH]c(=O)n(-c4ccc(C)c(C)c4)c3n2)ccc1O
InChIInChI=1S/C21H19N5O4/c1-10-4-6-13(8-11(10)2)26-20-17(24-21(26)29)16(18(22)28)23-19(25-20)12-5-7-14(27)15(9-12)30-3/h4-9,27H,1-3H3,(H2,22,28)(H,24,29)
InChIKeySKIBJHBALQVMOI-UHFFFAOYSA-N
XLogP2.21
TPSA136.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-(3,4-dimethylphenyl)-2-(4-hydroxy-3-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide?
The IUPAC name of 9-(3,4-dimethylphenyl)-2-(4-hydroxy-3-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide (CID 135680401) is 9-(3,4-dimethylphenyl)-2-(4-hydroxy-3-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide.
What is the SMILES notation for 9-(3,4-dimethylphenyl)-2-(4-hydroxy-3-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide?
The canonical SMILES for 9-(3,4-dimethylphenyl)-2-(4-hydroxy-3-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide is COc1cc(-c2nc(C(N)=O)c3[nH]c(=O)n(-c4ccc(C)c(C)c4)c3n2)ccc1O.
What is the InChIKey of 9-(3,4-dimethylphenyl)-2-(4-hydroxy-3-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide?
The InChIKey is SKIBJHBALQVMOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O4/c1-10-4-6-13(8-11(10)2)26-20-17(24-21(26)29)16(18(22)28)23-19(25-20)12-5-7-14(27)15(9-12)30-3/h4-9,27H,1-3H3,(H2,22,28)(H,24,29).
What are the key properties of 9-(3,4-dimethylphenyl)-2-(4-hydroxy-3-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide?
9-(3,4-dimethylphenyl)-2-(4-hydroxy-3-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide has a molecular weight of 405.41 g/mol, XLogP of 2.21, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3,4-dimethylphenyl)-2-(4-hydroxy-3-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide is sourced from PubChem (CID 135680401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).