2-[(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]butyl acetate

C20H25N5O4 — CID 2729715

IUPAC2-[(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]butyl acetate
SMILESCCC(COC(C)=O)Nc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1
InChIInChI=1S/C20H25N5O4/c1-5-15(12-29-13(2)26)21-19-22-17-16(18(27)24(4)20(28)23(17)3)25(19)11-14-9-7-6-8-10-14/h6-10,15H,5,11-12H2,1-4H3,(H,21,22)
InChIKeyUUOIOFDCNXIEAQ-UHFFFAOYSA-N
MW399.45 g/mol
LogP1.24
Rot. Bonds7

About 2-[(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]butyl acetate

2-[(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]butyl acetate (PubChem CID 2729715) has the molecular formula C20H25N5O4 and a molecular weight of 399.45 g/mol. Its IUPAC name is 2-[(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]butyl acetate.

Molecular Properties

Compound Name2-[(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]butyl acetate
PubChem CID2729715
Molecular FormulaC20H25N5O4
Molecular Weight399.45 g/mol
Exact Mass399.19
IUPAC Name2-[(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]butyl acetate
SMILESCCC(COC(C)=O)Nc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1
InChIInChI=1S/C20H25N5O4/c1-5-15(12-29-13(2)26)21-19-22-17-16(18(27)24(4)20(28)23(17)3)25(19)11-14-9-7-6-8-10-14/h6-10,15H,5,11-12H2,1-4H3,(H,21,22)
InChIKeyUUOIOFDCNXIEAQ-UHFFFAOYSA-N
XLogP1.24
TPSA100.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

(2R)-2-[(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]-3-phenylpropanoic acid
CID 7005332
7-benzyl-8-hydrazinyl-1,3-dimethylpurine-2,6-dione
CID 839657
7-[(2,6-dichlorophenyl)methyl]-8-(1-hydroxybutan-2-ylamino)-1,3-dimethylpurine-2,6-dione
CID 3544740
8-[[(2S)-butan-2-yl]amino]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 980713
7-benzyl-8-(4-ethoxyanilino)-1,3-dimethylpurine-2,6-dione
CID 988150
8-[[(2R)-butan-2-yl]amino]-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 987983
1,7-dibenzyl-8-[[(2R)-2-hydroxypropyl]amino]-3-methylpurine-2,6-dione
CID 7007269
N-[2-[2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)hydrazinyl]ethyl]benzamide
CID 178183266
8-(butan-2-ylamino)-7-(2-hydroxy-3-phenoxypropyl)-1,3-dimethylpurine-2,6-dione
CID 3159073
2-[8-(benzylamino)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetamide
CID 699817
2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 978604
2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)butyl acetate
CID 15673473

Frequently Asked Questions

What is the IUPAC name of 2-[(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]butyl acetate?
The IUPAC name of 2-[(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]butyl acetate (CID 2729715) is 2-[(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]butyl acetate.
What is the SMILES notation for 2-[(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]butyl acetate?
The canonical SMILES for 2-[(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]butyl acetate is CCC(COC(C)=O)Nc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1.
What is the InChIKey of 2-[(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]butyl acetate?
The InChIKey is UUOIOFDCNXIEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O4/c1-5-15(12-29-13(2)26)21-19-22-17-16(18(27)24(4)20(28)23(17)3)25(19)11-14-9-7-6-8-10-14/h6-10,15H,5,11-12H2,1-4H3,(H,21,22).
What are the key properties of 2-[(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]butyl acetate?
2-[(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]butyl acetate has a molecular weight of 399.45 g/mol, XLogP of 1.24, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]butyl acetate is sourced from PubChem (CID 2729715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).