8-anilino-3,7-dimethylpurine-2,6-dione;hydrochloride

C13H14ClN5O2 — CID 166190002

IUPAC8-anilino-3,7-dimethylpurine-2,6-dione;hydrochloride
SMILESCl.Cn1c(Nc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C13H13N5O2.ClH/c1-17-9-10(18(2)13(20)16-11(9)19)15-12(17)14-8-6-4-3-5-7-8;/h3-7H,1-2H3,(H,14,15)(H,16,19,20);1H
InChIKeyHBGVFGKOZMCMQA-UHFFFAOYSA-N
MW307.74 g/mol
LogP1.13
Rot. Bonds2

About 8-anilino-3,7-dimethylpurine-2,6-dione;hydrochloride

8-anilino-3,7-dimethylpurine-2,6-dione;hydrochloride (PubChem CID 166190002) has the molecular formula C13H14ClN5O2 and a molecular weight of 307.74 g/mol. Its IUPAC name is 8-anilino-3,7-dimethylpurine-2,6-dione;hydrochloride.

Molecular Properties

Compound Name8-anilino-3,7-dimethylpurine-2,6-dione;hydrochloride
PubChem CID166190002
Molecular FormulaC13H14ClN5O2
Molecular Weight307.74 g/mol
Exact Mass307.08
IUPAC Name8-anilino-3,7-dimethylpurine-2,6-dione;hydrochloride
SMILESCl.Cn1c(Nc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C13H13N5O2.ClH/c1-17-9-10(18(2)13(20)16-11(9)19)15-12(17)14-8-6-4-3-5-7-8;/h3-7H,1-2H3,(H,14,15)(H,16,19,20);1H
InChIKeyHBGVFGKOZMCMQA-UHFFFAOYSA-N
XLogP1.13
TPSA84.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.74
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

8-(benzylamino)-3,7-dimethylpurine-2,6-dione
CID 677712
8-anilino-7-[(2R)-2,3-dihydroxypropyl]-3-methylpurine-2,6-dione
CID 99806691
2-[(3,7-dimethyl-2,6-dioxopurin-8-yl)amino]acetic acid
CID 5136088
8-[(2E)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-3,7-dimethylpurine-2,6-dione
CID 135606032
3,7-dimethyl-8-[[(3R)-1-phenylpyrrolidin-3-yl]amino]purine-2,6-dione
CID 97075217
8-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-3,7-dimethylpurine-2,6-dione
CID 4003251
8-(2,3-dihydro-1-benzofuran-3-ylamino)-3,7-dimethylpurine-2,6-dione
CID 146131202
2-[3-methyl-8-(2-methylanilino)-2,6-dioxopurin-7-yl]acetic acid
CID 25283433
methyl 2-[3-methyl-8-(4-methylanilino)-2,6-dioxopurin-7-yl]acetate
CID 16618694
3-[8-(benzylamino)-3-methyl-2,6-dioxopurin-7-yl]propanenitrile
CID 3101070
N-benzyl-2-[8-(benzylamino)-3-methyl-2,6-dioxopurin-7-yl]acetamide
CID 985871
8-(2-benzylidenehydrazinyl)-7-ethyl-3-methylpurine-2,6-dione
CID 5149414

Frequently Asked Questions

What is the IUPAC name of 8-anilino-3,7-dimethylpurine-2,6-dione;hydrochloride?
The IUPAC name of 8-anilino-3,7-dimethylpurine-2,6-dione;hydrochloride (CID 166190002) is 8-anilino-3,7-dimethylpurine-2,6-dione;hydrochloride.
What is the SMILES notation for 8-anilino-3,7-dimethylpurine-2,6-dione;hydrochloride?
The canonical SMILES for 8-anilino-3,7-dimethylpurine-2,6-dione;hydrochloride is Cl.Cn1c(Nc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 8-anilino-3,7-dimethylpurine-2,6-dione;hydrochloride?
The InChIKey is HBGVFGKOZMCMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O2.ClH/c1-17-9-10(18(2)13(20)16-11(9)19)15-12(17)14-8-6-4-3-5-7-8;/h3-7H,1-2H3,(H,14,15)(H,16,19,20);1H.
What are the key properties of 8-anilino-3,7-dimethylpurine-2,6-dione;hydrochloride?
8-anilino-3,7-dimethylpurine-2,6-dione;hydrochloride has a molecular weight of 307.74 g/mol, XLogP of 1.13, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-anilino-3,7-dimethylpurine-2,6-dione;hydrochloride is sourced from PubChem (CID 166190002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).