2-[3-methyl-8-(2-methylanilino)-2,6-dioxopurin-7-yl]acetic acid

C15H15N5O4 — CID 25283433

IUPAC2-[3-methyl-8-(2-methylanilino)-2,6-dioxopurin-7-yl]acetic acid
SMILESCc1ccccc1Nc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(=O)O
InChIInChI=1S/C15H15N5O4/c1-8-5-3-4-6-9(8)16-14-17-12-11(20(14)7-10(21)22)13(23)18-15(24)19(12)2/h3-6H,7H2,1-2H3,(H,16,17)(H,21,22)(H,18,23,24)
InChIKeyFBMFXHDJUHOUMC-UHFFFAOYSA-N
MW329.32 g/mol
LogP0.56
Rot. Bonds4

About 2-[3-methyl-8-(2-methylanilino)-2,6-dioxopurin-7-yl]acetic acid

2-[3-methyl-8-(2-methylanilino)-2,6-dioxopurin-7-yl]acetic acid (PubChem CID 25283433) has the molecular formula C15H15N5O4 and a molecular weight of 329.32 g/mol. Its IUPAC name is 2-[3-methyl-8-(2-methylanilino)-2,6-dioxopurin-7-yl]acetic acid.

Molecular Properties

Compound Name2-[3-methyl-8-(2-methylanilino)-2,6-dioxopurin-7-yl]acetic acid
PubChem CID25283433
Molecular FormulaC15H15N5O4
Molecular Weight329.32 g/mol
Exact Mass329.11
IUPAC Name2-[3-methyl-8-(2-methylanilino)-2,6-dioxopurin-7-yl]acetic acid
SMILESCc1ccccc1Nc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(=O)O
InChIInChI=1S/C15H15N5O4/c1-8-5-3-4-6-9(8)16-14-17-12-11(20(14)7-10(21)22)13(23)18-15(24)19(12)2/h3-6H,7H2,1-2H3,(H,16,17)(H,21,22)(H,18,23,24)
InChIKeyFBMFXHDJUHOUMC-UHFFFAOYSA-N
XLogP0.56
TPSA122.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[3-methyl-8-(4-methylanilino)-2,6-dioxopurin-7-yl]acetate
CID 16618694
2-[[7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-2,6-dioxopurin-8-yl]amino]acetic acid
CID 3255059
N-benzyl-2-[8-(benzylamino)-3-methyl-2,6-dioxopurin-7-yl]acetamide
CID 985871
8-anilino-7-[(2R)-2,3-dihydroxypropyl]-3-methylpurine-2,6-dione
CID 99806691
8-hydrazinyl-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione
CID 7007070
8-anilino-3,7-dimethylpurine-2,6-dione;hydrochloride
CID 166190002
2-[(3,7-dimethyl-2,6-dioxopurin-8-yl)amino]acetic acid
CID 5136088
N-methyl-2-[3-methyl-8-(methylamino)-2,6-dioxopurin-7-yl]acetamide
CID 27370815
8-(ethylamino)-7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione
CID 3132253
8-(benzylamino)-3,7-dimethylpurine-2,6-dione
CID 677712
3-methyl-7-octyl-8-[2-(1-phenylbutylidene)hydrazinyl]purine-2,6-dione
CID 3107477
3-methyl-8-[(4-methylanilino)methyl]-7-phenacylpurine-2,6-dione
CID 43840181

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-8-(2-methylanilino)-2,6-dioxopurin-7-yl]acetic acid?
The IUPAC name of 2-[3-methyl-8-(2-methylanilino)-2,6-dioxopurin-7-yl]acetic acid (CID 25283433) is 2-[3-methyl-8-(2-methylanilino)-2,6-dioxopurin-7-yl]acetic acid.
What is the SMILES notation for 2-[3-methyl-8-(2-methylanilino)-2,6-dioxopurin-7-yl]acetic acid?
The canonical SMILES for 2-[3-methyl-8-(2-methylanilino)-2,6-dioxopurin-7-yl]acetic acid is Cc1ccccc1Nc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(=O)O.
What is the InChIKey of 2-[3-methyl-8-(2-methylanilino)-2,6-dioxopurin-7-yl]acetic acid?
The InChIKey is FBMFXHDJUHOUMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O4/c1-8-5-3-4-6-9(8)16-14-17-12-11(20(14)7-10(21)22)13(23)18-15(24)19(12)2/h3-6H,7H2,1-2H3,(H,16,17)(H,21,22)(H,18,23,24).
What are the key properties of 2-[3-methyl-8-(2-methylanilino)-2,6-dioxopurin-7-yl]acetic acid?
2-[3-methyl-8-(2-methylanilino)-2,6-dioxopurin-7-yl]acetic acid has a molecular weight of 329.32 g/mol, XLogP of 0.56, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-8-(2-methylanilino)-2,6-dioxopurin-7-yl]acetic acid is sourced from PubChem (CID 25283433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).