methyl 2-[3-methyl-8-(4-methylanilino)-2,6-dioxopurin-7-yl]acetate

C16H17N5O4 — CID 16618694

IUPACmethyl 2-[3-methyl-8-(4-methylanilino)-2,6-dioxopurin-7-yl]acetate
SMILESCOC(=O)Cn1c(Nc2ccc(C)cc2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C16H17N5O4/c1-9-4-6-10(7-5-9)17-15-18-13-12(21(15)8-11(22)25-3)14(23)19-16(24)20(13)2/h4-7H,8H2,1-3H3,(H,17,18)(H,19,23,24)
InChIKeyWYHYRGRHTYNBND-UHFFFAOYSA-N
MW343.34 g/mol
LogP0.65
Rot. Bonds4

About methyl 2-[3-methyl-8-(4-methylanilino)-2,6-dioxopurin-7-yl]acetate

methyl 2-[3-methyl-8-(4-methylanilino)-2,6-dioxopurin-7-yl]acetate (PubChem CID 16618694) has the molecular formula C16H17N5O4 and a molecular weight of 343.34 g/mol. Its IUPAC name is methyl 2-[3-methyl-8-(4-methylanilino)-2,6-dioxopurin-7-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-methyl-8-(4-methylanilino)-2,6-dioxopurin-7-yl]acetate
PubChem CID16618694
Molecular FormulaC16H17N5O4
Molecular Weight343.34 g/mol
Exact Mass343.13
IUPAC Namemethyl 2-[3-methyl-8-(4-methylanilino)-2,6-dioxopurin-7-yl]acetate
SMILESCOC(=O)Cn1c(Nc2ccc(C)cc2)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C16H17N5O4/c1-9-4-6-10(7-5-9)17-15-18-13-12(21(15)8-11(22)25-3)14(23)19-16(24)20(13)2/h4-7H,8H2,1-3H3,(H,17,18)(H,19,23,24)
InChIKeyWYHYRGRHTYNBND-UHFFFAOYSA-N
XLogP0.65
TPSA111.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[3-methyl-8-(2-methylanilino)-2,6-dioxopurin-7-yl]acetic acid
CID 25283433
methyl 2-(3-methyl-2,6-dioxo-8-piperidin-1-ylpurin-7-yl)acetate
CID 3505877
8-anilino-7-[(2R)-2,3-dihydroxypropyl]-3-methylpurine-2,6-dione
CID 99806691
3-methyl-8-[(4-methylanilino)methyl]-7-phenacylpurine-2,6-dione
CID 43840181
8-(4-ethoxyanilino)-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methylpurine-2,6-dione
CID 23936805
8-[2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl]-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 3752330
8-anilino-3,7-dimethylpurine-2,6-dione;hydrochloride
CID 166190002
2-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanyl-N-(4-methylphenyl)acetamide
CID 155515388
7-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methyl-8-(3-methylanilino)purine-2,6-dione
CID 988450
3-methyl-8-[2-[(4-methylphenyl)methylidene]hydrazinyl]-7-propylpurine-2,6-dione
CID 3792261
N-methyl-2-[3-methyl-8-(methylamino)-2,6-dioxopurin-7-yl]acetamide
CID 27370815
methyl (2R)-2-[3-methyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanylpropanoate
CID 985886

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-methyl-8-(4-methylanilino)-2,6-dioxopurin-7-yl]acetate?
The IUPAC name of methyl 2-[3-methyl-8-(4-methylanilino)-2,6-dioxopurin-7-yl]acetate (CID 16618694) is methyl 2-[3-methyl-8-(4-methylanilino)-2,6-dioxopurin-7-yl]acetate.
What is the SMILES notation for methyl 2-[3-methyl-8-(4-methylanilino)-2,6-dioxopurin-7-yl]acetate?
The canonical SMILES for methyl 2-[3-methyl-8-(4-methylanilino)-2,6-dioxopurin-7-yl]acetate is COC(=O)Cn1c(Nc2ccc(C)cc2)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of methyl 2-[3-methyl-8-(4-methylanilino)-2,6-dioxopurin-7-yl]acetate?
The InChIKey is WYHYRGRHTYNBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O4/c1-9-4-6-10(7-5-9)17-15-18-13-12(21(15)8-11(22)25-3)14(23)19-16(24)20(13)2/h4-7H,8H2,1-3H3,(H,17,18)(H,19,23,24).
What are the key properties of methyl 2-[3-methyl-8-(4-methylanilino)-2,6-dioxopurin-7-yl]acetate?
methyl 2-[3-methyl-8-(4-methylanilino)-2,6-dioxopurin-7-yl]acetate has a molecular weight of 343.34 g/mol, XLogP of 0.65, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-methyl-8-(4-methylanilino)-2,6-dioxopurin-7-yl]acetate is sourced from PubChem (CID 16618694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).