[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate

C25H25N5O5 — CID 16525645

IUPAC[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
SMILESCc1cc(C)cc(NC(=O)C(OC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c2ccccc2)c1
InChIInChI=1S/C25H25N5O5/c1-15-10-16(2)12-18(11-15)27-23(32)21(17-8-6-5-7-9-17)35-19(31)13-30-14-26-22-20(30)24(33)29(4)25(34)28(22)3/h5-12,14,21H,13H2,1-4H3,(H,27,32)
InChIKeyMWYBTQRCIIALEN-UHFFFAOYSA-N
MW475.51 g/mol
LogP1.97
Rot. Bonds6

About [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate

[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate (PubChem CID 16525645) has the molecular formula C25H25N5O5 and a molecular weight of 475.51 g/mol. Its IUPAC name is [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate.

Molecular Properties

Compound Name[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
PubChem CID16525645
Molecular FormulaC25H25N5O5
Molecular Weight475.51 g/mol
Exact Mass475.19
IUPAC Name[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
SMILESCc1cc(C)cc(NC(=O)C(OC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c2ccccc2)c1
InChIInChI=1S/C25H25N5O5/c1-15-10-16(2)12-18(11-15)27-23(32)21(17-8-6-5-7-9-17)35-19(31)13-30-14-26-22-20(30)24(33)29(4)25(34)28(22)3/h5-12,14,21H,13H2,1-4H3,(H,27,32)
InChIKeyMWYBTQRCIIALEN-UHFFFAOYSA-N
XLogP1.97
TPSA117.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.51
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate with MolForge

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Related Compounds

Diisobutylaminobenzoyloxypropyl Theophylline
CID 11971452
[2-(4-Methylanilino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 4577564
ethyl 2-{[(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetyl]amino}benzoate
CID 1116265
methyl 3-(1-benzyl-2,6-dioxo-7H-purin-3-yl)benzoate
CID 2822851
Methyl 3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate
CID 2999331
Etanautine
CID 10255142
benzyl 2-[1,7-dimethyl-9-(3-methylphenyl)-2,4-dioxo-7,8-dihydro-6H-purino[7,8-a]pyrimidin-3-yl]acetate
CID 664255
methyl 3-(1-benzyl-2,6-dioxo-7H-purin-3-yl)-2-methylbenzoate
CID 2823211
[2-(Benzhydrylamino)-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 5029255
[2-Oxo-2-(3-phenylpropylamino)ethyl] 2-[3-benzyl-7-(2-methoxyethyl)-2,6-dioxopurin-1-yl]acetate
CID 5221460
benzyl (2S)-3-phenyl-2-[[5-(4-phenylpiperazine-1-carbonyl)-1H-imidazole-4-carbonyl]amino]propanoate
CID 16746560
(2S)-2-[[[4-[(3-methylanilino)-oxomethyl]-1H-imidazol-5-yl]-oxomethyl]amino]-3-phenylpropanoic acid (phenylmethyl) ester
CID 16746620

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
The IUPAC name of [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate (CID 16525645) is [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate.
What is the SMILES notation for [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
The canonical SMILES for [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate is Cc1cc(C)cc(NC(=O)C(OC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c2ccccc2)c1.
What is the InChIKey of [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
The InChIKey is MWYBTQRCIIALEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O5/c1-15-10-16(2)12-18(11-15)27-23(32)21(17-8-6-5-7-9-17)35-19(31)13-30-14-26-22-20(30)24(33)29(4)25(34)28(22)3/h5-12,14,21H,13H2,1-4H3,(H,27,32).
What are the key properties of [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate?
[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate has a molecular weight of 475.51 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate is sourced from PubChem (CID 16525645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).