2-[8-(3,5-dimethylanilino)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetic acid

C17H19N5O4 — CID 25283457

IUPAC2-[8-(3,5-dimethylanilino)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetic acid
SMILESCc1cc(C)cc(Nc2nc3c(c(=O)n(C)c(=O)n3C)n2CC(=O)O)c1
InChIInChI=1S/C17H19N5O4/c1-9-5-10(2)7-11(6-9)18-16-19-14-13(22(16)8-12(23)24)15(25)21(4)17(26)20(14)3/h5-7H,8H2,1-4H3,(H,18,19)(H,23,24)
InChIKeyKONGSAOYTPUMBQ-UHFFFAOYSA-N
MW357.37 g/mol
LogP0.88
Rot. Bonds4

About 2-[8-(3,5-dimethylanilino)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetic acid

2-[8-(3,5-dimethylanilino)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetic acid (PubChem CID 25283457) has the molecular formula C17H19N5O4 and a molecular weight of 357.37 g/mol. Its IUPAC name is 2-[8-(3,5-dimethylanilino)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetic acid.

Molecular Properties

Compound Name2-[8-(3,5-dimethylanilino)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetic acid
PubChem CID25283457
Molecular FormulaC17H19N5O4
Molecular Weight357.37 g/mol
Exact Mass357.14
IUPAC Name2-[8-(3,5-dimethylanilino)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetic acid
SMILESCc1cc(C)cc(Nc2nc3c(c(=O)n(C)c(=O)n3C)n2CC(=O)O)c1
InChIInChI=1S/C17H19N5O4/c1-9-5-10(2)7-11(6-9)18-16-19-14-13(22(16)8-12(23)24)15(25)21(4)17(26)20(14)3/h5-7H,8H2,1-4H3,(H,18,19)(H,23,24)
InChIKeyKONGSAOYTPUMBQ-UHFFFAOYSA-N
XLogP0.88
TPSA111.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[8-(3,5-dimethylanilino)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetic acid with MolForge

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Related Compounds

2-[8-(4-carbamoylanilino)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetic acid
CID 42109373
2-(8-cyclopropyl-1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid
CID 118975757
2-[(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]acetic acid
CID 27370820
8-anilino-7-[(Z)-3-chlorobut-2-enyl]-1,3-dimethylpurine-2,6-dione
CID 1084952
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3,5-dimethylphenyl)acetamide
CID 718049
2-[8-(benzylamino)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetamide
CID 699817
7-(2-aminoethyl)-8-hydrazinyl-1,3-dimethylpurine-2,6-dione
CID 12506348
7-benzyl-8-hydrazinyl-1,3-dimethylpurine-2,6-dione
CID 839657
7-ethyl-1,3-dimethyl-8-(methylamino)purine-2,6-dione
CID 719396
7-benzyl-8-(4-ethoxyanilino)-1,3-dimethylpurine-2,6-dione
CID 988150
2-[8-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-1,3-dimethyl-2,6-dioxopurin-7-yl]acetic acid
CID 42109325
8-anilino-7-[(2S)-2-hydroxy-3-prop-2-enoxypropyl]-1,3-dimethylpurine-2,6-dione
CID 99806357

Frequently Asked Questions

What is the IUPAC name of 2-[8-(3,5-dimethylanilino)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetic acid?
The IUPAC name of 2-[8-(3,5-dimethylanilino)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetic acid (CID 25283457) is 2-[8-(3,5-dimethylanilino)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetic acid.
What is the SMILES notation for 2-[8-(3,5-dimethylanilino)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetic acid?
The canonical SMILES for 2-[8-(3,5-dimethylanilino)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetic acid is Cc1cc(C)cc(Nc2nc3c(c(=O)n(C)c(=O)n3C)n2CC(=O)O)c1.
What is the InChIKey of 2-[8-(3,5-dimethylanilino)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetic acid?
The InChIKey is KONGSAOYTPUMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O4/c1-9-5-10(2)7-11(6-9)18-16-19-14-13(22(16)8-12(23)24)15(25)21(4)17(26)20(14)3/h5-7H,8H2,1-4H3,(H,18,19)(H,23,24).
What are the key properties of 2-[8-(3,5-dimethylanilino)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetic acid?
2-[8-(3,5-dimethylanilino)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetic acid has a molecular weight of 357.37 g/mol, XLogP of 0.88, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(3,5-dimethylanilino)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetic acid is sourced from PubChem (CID 25283457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).