N-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-4-oxo-4-phenylbutanamide

C19H21N5O4 — CID 122635857

IUPACN-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-4-oxo-4-phenylbutanamide
SMILESCn1c(=O)c2c(ncn2CCNC(=O)CCC(=O)c2ccccc2)n(C)c1=O
InChIInChI=1S/C19H21N5O4/c1-22-17-16(18(27)23(2)19(22)28)24(12-21-17)11-10-20-15(26)9-8-14(25)13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3,(H,20,26)
InChIKeyGCEUEQIYIXWCER-UHFFFAOYSA-N
MW383.41 g/mol
LogP0.21
Rot. Bonds7

About N-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-4-oxo-4-phenylbutanamide

N-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-4-oxo-4-phenylbutanamide (PubChem CID 122635857) has the molecular formula C19H21N5O4 and a molecular weight of 383.41 g/mol. Its IUPAC name is N-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-4-oxo-4-phenylbutanamide.

Molecular Properties

Compound NameN-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-4-oxo-4-phenylbutanamide
PubChem CID122635857
Molecular FormulaC19H21N5O4
Molecular Weight383.41 g/mol
Exact Mass383.16
IUPAC NameN-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-4-oxo-4-phenylbutanamide
SMILESCn1c(=O)c2c(ncn2CCNC(=O)CCC(=O)c2ccccc2)n(C)c1=O
InChIInChI=1S/C19H21N5O4/c1-22-17-16(18(27)23(2)19(22)28)24(12-21-17)11-10-20-15(26)9-8-14(25)13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3,(H,20,26)
InChIKeyGCEUEQIYIXWCER-UHFFFAOYSA-N
XLogP0.21
TPSA107.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-phenoxyethyl)acetamide
CID 27234230
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl benzoate
CID 8025692
N-[2-(benzylsulfamoyl)ethyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
CID 55726478
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(1R)-1-phenylethyl]propanamide
CID 7425559
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-phenylbutyl)butanamide
CID 51190399
N-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]-2-phenylacetamide
CID 16567061
1,3-dimethyl-7-[2-oxo-2-(4-phenoxyphenyl)ethyl]purine-2,6-dione
CID 38833556
N-[2-(4-methyl-5-oxo-3-pyridin-2-yl-1,2,4-triazol-1-yl)ethyl]-4-oxo-4-phenylbutanamide
CID 71793308
N-[2-(diethylamino)ethyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;hydrochloride
CID 24844051
1,3-dimethyl-7-(3-oxobutyl)purine-2,6-dione
CID 10634405
7-[8-(4-methoxyphenyl)-8-oxooctyl]-1,3-dimethylpurine-2,6-dione
CID 10835498
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,2-diphenylpropyl)acetamide;methane
CID 161164511

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-4-oxo-4-phenylbutanamide?
The IUPAC name of N-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-4-oxo-4-phenylbutanamide (CID 122635857) is N-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-4-oxo-4-phenylbutanamide.
What is the SMILES notation for N-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-4-oxo-4-phenylbutanamide?
The canonical SMILES for N-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-4-oxo-4-phenylbutanamide is Cn1c(=O)c2c(ncn2CCNC(=O)CCC(=O)c2ccccc2)n(C)c1=O.
What is the InChIKey of N-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-4-oxo-4-phenylbutanamide?
The InChIKey is GCEUEQIYIXWCER-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O4/c1-22-17-16(18(27)23(2)19(22)28)24(12-21-17)11-10-20-15(26)9-8-14(25)13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3,(H,20,26).
What are the key properties of N-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-4-oxo-4-phenylbutanamide?
N-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-4-oxo-4-phenylbutanamide has a molecular weight of 383.41 g/mol, XLogP of 0.21, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-4-oxo-4-phenylbutanamide is sourced from PubChem (CID 122635857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).